(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile

C25H26N4O2 — CID 94798267

IUPAC(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2CCC(C)(C)C3)cc1
InChIInChI=1S/C25H26N4O2/c1-16-4-6-17(7-5-16)23-20-12-13-25(2,3)14-22(20)28(24(27)21(23)15-26)18-8-10-19(11-9-18)29(30)31/h4-11,23H,12-14,27H2,1-3H3/t23-/m0/s1
InChIKeyPNHMHMIDGQSGPQ-QHCPKHFHSA-N
MW414.51 g/mol
LogP5.67
Rot. Bonds3

About (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 94798267) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID94798267
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2CCC(C)(C)C3)cc1
InChIInChI=1S/C25H26N4O2/c1-16-4-6-17(7-5-16)23-20-12-13-25(2,3)14-22(20)28(24(27)21(23)15-26)18-8-10-19(11-9-18)29(30)31/h4-11,23H,12-14,27H2,1-3H3/t23-/m0/s1
InChIKeyPNHMHMIDGQSGPQ-QHCPKHFHSA-N
XLogP5.67
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
4-[(4S)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055389
4-[(4R)-2-amino-3-cyano-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzenesulfonamide
CID 29055390
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile (CID 94798267) is (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3)C3=C2CCC(C)(C)C3)cc1.
What is the InChIKey of (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PNHMHMIDGQSGPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16-4-6-17(7-5-16)23-20-12-13-25(2,3)14-22(20)28(24(27)21(23)15-26)18-8-10-19(11-9-18)29(30)31/h4-11,23H,12-14,27H2,1-3H3/t23-/m0/s1.
What are the key properties of (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 414.51 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(4-nitrophenyl)-4,5,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 94798267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).