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Oprea1_576848,ASN 04370042, ethyl,2-[5-[[(5,,7-dimethyl-2-oxo-1H-quino

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摘 要:Oprea1_576848,ASN 04370042, ethyl,2-[5-[[(5,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)amino],methyl]tetrazol-1-yl]acetate,Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CC2=CN=CC=C2)CC3=CC4=C(C=C(C=C4NC3=O)C)C,InChI: InChI=1/C24H27N7O3/
[Synonyms]
Oprea1_576848
ASN 04370042

[Structure]
Oprea1_576848,ASN 04370042, ethyl,2-[5-[[(5,,7-dimethyl-2-oxo-1H-quino

[ Properties Computed from Structure]
Molecular Weight461.51628 [g/mol]
Molecular FormulaC24H27N7O3
XLogP1.1
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count10
Tautomer Count2
Exact Mass461.217538
MonoIsotopic Mass461.217538
Topological Polar Surface Area115
Heavy Atom Count34
Formal Charge0
Complexity748
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: ethyl
2-[5-[[(5,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)amino]
methyl]tetrazol-1-yl]acetate
Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CC2=CN=CC=C2)CC3=CC4=C(C=C(C=C4NC3=O)C)C
InChI: InChI=1/C24H27N7O3/c1-4-34-23(32)15-31-22(27-28-29-31)14-30(12-18-6-5-7-
25-11-18)13-19-10-20-17(3)8-16(2)9-21(20)26-24(19)33/h5-11H,4,12-15H2,
1-3H3,(H,26,33)/f/h26H

 
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