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Oprea1_469258,ASN 04369707, 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-m

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摘 要:Oprea1_469258,ASN 04369707, 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino],methyl]-5,8-dimethyl-1H-quinolin-2-one,Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCCN3CCOCC3)CC4=NN=NN4C(C)(C)C,InChI: InChI=1/C25H37N7O2/c1-18-7-
[Synonyms]
Oprea1_469258
ASN 04369707

[Structure]
Oprea1_469258,ASN 04369707, 3-[[(1-tert-butyltetrazol-5-yl)methyl-(3-m

[ Properties Computed from Structure]
Molecular Weight467.60698 [g/mol]
Molecular FormulaC25H37N7O2
XLogP1.4
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass467.300873
MonoIsotopic Mass467.300873
Topological Polar Surface Area88.4
Heavy Atom Count34
Formal Charge0
Complexity719
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-tert-butyltetrazol-5-yl)methyl-(3-morpholin-4-ylpropyl)amino]
methyl]-5,8-dimethyl-1H-quinolin-2-one
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCCN3CCOCC3)CC4=NN=NN4C(C)(C)C
InChI: InChI=1/C25H37N7O2/c1-18-7-8-19(2)23-21(18)15-20(24(33)26-23)16-31(10-6-
9-30-11-13-34-14-12-30)17-22-27-28-29-32(22)25(3,4)5/h7-8,15H,6,9-14,
16-17H2,1-5H3,(H,26,33)/f/h26H

 
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