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

C26H28N4O3S — CID 1248101

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

(4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1248101) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 1248101
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1
• InChI: InChI=1S/C26H28N4O3S/c1-25(2,3)21-10-9-20(34-21)22-17(14-27)24(28)29(15-7-6-8-16(11-15)30(32)33)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,28H2,1-5H3/t22-/m0/s1
• InChIKey: LYZNQWGEJKVRRA-QFIPXVFZSA-N
• XLogP: 5.89
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (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) is (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1cccc([N+](=O)[O-])c1)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1.

What is the InChIKey of (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is LYZNQWGEJKVRRA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-25(2,3)21-10-9-20(34-21)22-17(14-27)24(28)29(15-7-6-8-16(11-15)30(32)33)18-12-26(4,5)13-19(31)23(18)22/h6-11,22H,12-13,28H2,1-5H3/t22-/m0/s1.

What are the key properties of (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 476.60 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1248101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).