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Oprea1_494519,ASN 04370252, 6-methoxy-3-[[[1-(phenylmethyl)tetrazol-5-

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摘 要:Oprea1_494519,ASN 04370252, 6-methoxy-3-[[[1-(phenylmethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl),amino]methyl]-1H-quinolin-2-one,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)CC4=NN=NN4CC5=CC=CC=C5,InChI: InChI=1/C26H25N7O2/c1-35-
[Synonyms]
Oprea1_494519
ASN 04370252

[Structure]
Oprea1_494519,ASN 04370252, 6-methoxy-3-[[[1-(phenylmethyl)tetrazol-5-

[ Properties Computed from Structure]
Molecular Weight467.5224 [g/mol]
Molecular FormulaC26H25N7O2
XLogP1.7
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass467.206973
MonoIsotopic Mass467.206973
Topological Polar Surface Area98.1
Heavy Atom Count35
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 6-methoxy-3-[[[1-(phenylmethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)
amino]methyl]-1H-quinolin-2-one
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CN=CC=C3)CC4=NN=NN4CC5=CC=CC=C5
InChI: InChI=1/C26H25N7O2/c1-35-23-9-10-24-21(13-23)12-22(26(34)28-24)17-32(15-
20-8-5-11-27-14-20)18-25-29-30-31-33(25)16-19-6-3-2-4-7-19/h2-14H,
15-18H2,1H3,(H,28,34)/f/h28H

 
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