(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

C30H29BrN6O4 — CID 40738231

About (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

(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 (PubChem CID 40738231) has the molecular formula C30H29BrN6O4 and a molecular weight of 617.50 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 40738231
• Molecular Formula: C30H29BrN6O4
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.14
• IUPAC Name: (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
• SMILES: COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3C)C3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1
• InChI: InChI=1S/C30H29BrN6O4/c1-17-9-20(31)6-7-23(17)36-24-11-30(2,3)12-25(38)28(24)27(22(13-32)29(36)33)18-5-8-26(41-4)19(10-18)15-35-16-21(14-34-35)37(39)40/h5-10,14,16,27H,11-12,15,33H2,1-4H3/t27-/m1/s1
• InChIKey: WQBGFIZXEQNWOT-HHHXNRCGSA-N
• XLogP: 5.86
• TPSA: 140.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(Br)cc3C)C3=C2C(=O)CC(C)(C)C3)cc1Cn1cc([N+](=O)[O-])cn1.

What is the InChIKey of (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?

The InChIKey is WQBGFIZXEQNWOT-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H29BrN6O4/c1-17-9-20(31)6-7-23(17)36-24-11-30(2,3)12-25(38)28(24)27(22(13-32)29(36)33)18-5-8-26(41-4)19(10-18)15-35-16-21(14-34-35)37(39)40/h5-10,14,16,27H,11-12,15,33H2,1-4H3/t27-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 617.50 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 40738231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).