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3-[(R)-(1-cyclopentyltetrazol-5-yl)-(phenylmethyl-(pyridin-3-ylmethyl

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摘 要: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(phenylmethyl-(pyridin-3-ylmethyl),amino)methyl]-6-methoxy-1H-quinolin-2-one,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C4CCCC4)N(CC5=CC=CC=C5)CC6=CN=CC=,C6,Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=
[Synonyms]

[Structure]
 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(phenylmethyl-(pyridin-3-ylmethyl

[ Properties Computed from Structure]
Molecular Weight521.61284 [g/mol]
Molecular FormulaC30H31N7O2
XLogP2.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass521.253923
MonoIsotopic Mass521.253923
Topological Polar Surface Area98.1
Heavy Atom Count39
Formal Charge0
Complexity843
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-(phenylmethyl-(pyridin-3-ylmethyl)
amino)methyl]-6-methoxy-1H-quinolin-2-one
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C4CCCC4)N(CC5=CC=CC=C5)CC6=CN=CC=
C6
Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=NN=NN3C4CCCC4)N(CC5=CC=CC=C5)CC6=
CN=CC=C6
InChI: InChI=1/C30H31N7O2/c1-39-25-13-14-27-23(16-25)17-26(30(38)32-27)28(29-
33-34-35-37(29)24-11-5-6-12-24)36(19-21-8-3-2-4-9-21)20-22-10-7-15-31-
18-22/h2-4,7-10,13-18,24,28H,5-6,11-12,19-20H2,1H3,(H,32,
38)/t28-/m1/s1/f/h32H

 
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