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3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl

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摘 要: 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl],methyl]-6-methyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C(C)(C)C)N4CCN(CC4)C5=CC=CC=C5OC,Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=N
[Synonyms]

[Structure]
 3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl

[ Properties Computed from Structure]
Molecular Weight487.59662 [g/mol]
Molecular FormulaC27H33N7O2
XLogP3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count6
Tautomer Count2
Exact Mass487.269573
MonoIsotopic Mass487.269573
Topological Polar Surface Area88.4
Heavy Atom Count36
Formal Charge0
Complexity806
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-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]
methyl]-6-methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C(C)(C)C)N4CCN(CC4)C5=CC=CC=C5OC
Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=NN=NN3C(C)(C)C)N4CCN(CC4)C5=CC=CC=
C5OC
InChI: InChI=1/C27H33N7O2/c1-18-10-11-21-19(16-18)17-20(26(35)28-21)24(25-29-
30-31-34(25)27(2,3)4)33-14-12-32(13-15-33)22-8-6-7-9-23(22)36-5/h6-11,
16-17,24H,12-15H2,1-5H3,(H,28,35)/t24-/m1/s1/f/h28H

 
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