(4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H26N4O4 — CID 51387453

IUPAC(4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCOc1ccc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H26N4O4/c1-4-34-19-10-8-16(9-11-19)23-20(15-27)25(28)29(17-6-5-7-18(12-17)30(32)33)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,28H2,1-3H3/t23-/m0/s1
InChIKeyBGAHFSOZGAHKCU-QHCPKHFHSA-N
MW458.52 g/mol
LogP4.93
Rot. Bonds5

About (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 51387453) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID51387453
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCOc1ccc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C26H26N4O4/c1-4-34-19-10-8-16(9-11-19)23-20(15-27)25(28)29(17-6-5-7-18(12-17)30(32)33)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,28H2,1-3H3/t23-/m0/s1
InChIKeyBGAHFSOZGAHKCU-QHCPKHFHSA-N
XLogP4.93
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3701682
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4S)-2-amino-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041239
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4278676
(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
(4R)-2-amino-1-(2-methoxyethyl)-7,7-dimethyl-4-[4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126151334
(4R)-2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248082
(4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248101

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 51387453) is (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCOc1ccc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is BGAHFSOZGAHKCU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-4-34-19-10-8-16(9-11-19)23-20(15-27)25(28)29(17-6-5-7-18(12-17)30(32)33)21-13-26(2,3)14-22(31)24(21)23/h5-12,23H,4,13-14,28H2,1-3H3/t23-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-ethoxyphenyl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 51387453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).