7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H26N4O3S — CID 5296652

IUPAC7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3sccc3C)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H26N4O3S/c1-17-7-8-20(21(13-17)32(34)35)31-22-14-28(3,4)15-23(33)25(22)24(26-18(2)9-12-36-26)19(16-29)27(31)30-10-5-6-11-30/h5-13,24H,14-15H2,1-4H3
InChIKeyHEXAHUBAMAZEHT-UHFFFAOYSA-N
MW498.61 g/mol
LogP6.71
Rot. Bonds4

About 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5296652) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5296652
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3sccc3C)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H26N4O3S/c1-17-7-8-20(21(13-17)32(34)35)31-22-14-28(3,4)15-23(33)25(22)24(26-18(2)9-12-36-26)19(16-29)27(31)30-10-5-6-11-30/h5-13,24H,14-15H2,1-4H3
InChIKeyHEXAHUBAMAZEHT-UHFFFAOYSA-N
XLogP6.71
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 56.71
H-Bond Donors ≤ 50
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

(4S)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25287471
(4R)-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 25301096
1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296850
(4R)-1-(4-methyl-2-nitrophenyl)-5-oxo-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25287450
(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-1-(dimethylamino)-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4024588
(4R)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829818
N-[2-amino-3-cyano-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]acetamide
CID 23997790
2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5104211
2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4681980
2-amino-4-(2-ethylsulfanyl-5-methylfuran-3-yl)-7,7-dimethyl-1-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3649419
(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578878

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5296652) is 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3sccc3C)C(C#N)=C2n2cccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is HEXAHUBAMAZEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-17-7-8-20(21(13-17)32(34)35)31-22-14-28(3,4)15-23(33)25(22)24(26-18(2)9-12-36-26)19(16-29)27(31)30-10-5-6-11-30/h5-13,24H,14-15H2,1-4H3.
What are the key properties of 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 498.61 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5296652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).