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Oprea1_499093,ASN 04369749, 3-[[cyclohexyl-[(1-cyclohexyltetrazol-5-yl

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摘 要:Oprea1_499093,ASN 04369749, 3-[[cyclohexyl-[(1-cyclohexyltetrazol-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=NN=NN3C4CCCCC4)C5CCCCC5,InChI: InChI=1/C26H36N6O/c1-18-13-14-19(2)25-23(1
[Synonyms]
Oprea1_499093
ASN 04369749

[Structure]
Oprea1_499093,ASN 04369749, 3-[[cyclohexyl-[(1-cyclohexyltetrazol-5-yl

[ Properties Computed from Structure]
Molecular Weight448.60364 [g/mol]
Molecular FormulaC26H36N6O
XLogP3.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass448.29506
MonoIsotopic Mass448.29506
Topological Polar Surface Area75.9
Heavy Atom Count33
Formal Charge0
Complexity701
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-[[cyclohexyl-[(1-cyclohexyltetrazol-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=NN=NN3C4CCCCC4)C5CCCCC5
InChI: InChI=1/C26H36N6O/c1-18-13-14-19(2)25-23(18)15-20(26(33)27-25)16-31(21-
9-5-3-6-10-21)17-24-28-29-30-32(24)22-11-7-4-8-12-22/h13-15,21-22H,3-12,
16-17H2,1-2H3,(H,27,33)/f/h27H

 
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