(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C30H25ClN4O5 — CID 1012577

IUPAC(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3Cl)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C30H25ClN4O5/c1-39-20-9-10-21(27(15-20)40-2)28-22(16-32)30(33)34(24-14-19(35(37)38)8-11-23(24)31)25-12-18(13-26(36)29(25)28)17-6-4-3-5-7-17/h3-11,14-15,18,28H,12-13,33H2,1-2H3/t18-,28-/m0/s1
InChIKeyOLBYAZHIHOFXNR-JMQGSBJISA-N
MW557.01 g/mol
LogP5.96
Rot. Bonds6

About (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1012577) has the molecular formula C30H25ClN4O5 and a molecular weight of 557.01 g/mol. Its IUPAC name is (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1012577
Molecular FormulaC30H25ClN4O5
Molecular Weight557.01 g/mol
Exact Mass556.15
IUPAC Name(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3Cl)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1
InChIInChI=1S/C30H25ClN4O5/c1-39-20-9-10-21(27(15-20)40-2)28-22(16-32)30(33)34(24-14-19(35(37)38)8-11-23(24)31)25-12-18(13-26(36)29(25)28)17-6-4-3-5-7-17/h3-11,14-15,18,28H,12-13,33H2,1-2H3/t18-,28-/m0/s1
InChIKeyOLBYAZHIHOFXNR-JMQGSBJISA-N
XLogP5.96
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5050515
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4693295
2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6620721
2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,5-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4692754
(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6547984
(4S,7S)-2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1025141
(4R,7S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068180
2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 143690374
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4542073
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1012577) is (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3Cl)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1.
What is the InChIKey of (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is OLBYAZHIHOFXNR-JMQGSBJISA-N. The full InChI is InChI=1S/C30H25ClN4O5/c1-39-20-9-10-21(27(15-20)40-2)28-22(16-32)30(33)34(24-14-19(35(37)38)8-11-23(24)31)25-12-18(13-26(36)29(25)28)17-6-4-3-5-7-17/h3-11,14-15,18,28H,12-13,33H2,1-2H3/t18-,28-/m0/s1.
What are the key properties of (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 557.01 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1012577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).