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Oprea1_651620,ASN 04369730, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cyclop

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摘 要:Oprea1_651620,ASN 04369730, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino],methyl]-5,8-dimethyl-1H-quinolin-2-one,Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5C6CCCC6,InChI: InChI=1/C27H30
[Synonyms]
Oprea1_651620
ASN 04369730

[Structure]
Oprea1_651620,ASN 04369730, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cyclop

[ Properties Computed from Structure]
Molecular Weight486.5655 [g/mol]
Molecular FormulaC27H30N6O3
XLogP3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count7
Tautomer Count2
Exact Mass486.237939
MonoIsotopic Mass486.237939
Topological Polar Surface Area94.4
Heavy Atom Count36
Formal Charge0
Complexity819
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: 3-[[1,
3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]
methyl]-5,8-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5C6CCCC6
InChI: InChI=1/C27H30N6O3/c1-17-7-8-18(2)26-22(17)12-20(27(34)28-26)14-32(13-
19-9-10-23-24(11-19)36-16-35-23)15-25-29-30-31-33(25)21-5-3-4-6-21/h7-
12,21H,3-6,13-16H2,1-2H3,(H,28,34)/f/h28H

 
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