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

C27H28N4O5 — CID 1254185

IUPAC(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H28N4O5/c1-15-6-8-17(31(33)34)11-19(15)30-20-12-27(2,3)13-21(32)25(20)24(18(14-28)26(30)29)16-7-9-22(35-4)23(10-16)36-5/h6-11,24H,12-13,29H2,1-5H3/t24-/m1/s1
InChIKeySSBRPIIBBIGPPB-XMMPIXPASA-N
MW488.54 g/mol
LogP4.86
Rot. Bonds5

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

(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1254185) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID1254185
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C27H28N4O5/c1-15-6-8-17(31(33)34)11-19(15)30-20-12-27(2,3)13-21(32)25(20)24(18(14-28)26(30)29)16-7-9-22(35-4)23(10-16)36-5/h6-11,24H,12-13,29H2,1-5H3/t24-/m1/s1
InChIKeySSBRPIIBBIGPPB-XMMPIXPASA-N
XLogP4.86
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.86
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'}

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5036060
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
(4R)-2-amino-1-(4-bromo-2-fluorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254152
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
(4R)-2-amino-1-(4-bromo-2-methylphenyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40738231
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3324795
(4S)-2-amino-7,7-dimethyl-1,4-bis(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40905709
(4S)-2-amino-4-(3-ethylsulfanylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 92848928
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3242241
(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 1254185) is (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is SSBRPIIBBIGPPB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O5/c1-15-6-8-17(31(33)34)11-19(15)30-20-12-27(2,3)13-21(32)25(20)24(18(14-28)26(30)29)16-7-9-22(35-4)23(10-16)36-5/h6-11,24H,12-13,29H2,1-5H3/t24-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 488.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1254185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).