4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide

C30H32N6O5 — CID 4750006

About 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide

4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4750006) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 4750006
• Molecular Formula: C30H32N6O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)C1C(=O)Nc1cc(C)ccn1
• InChI: InChI=1S/C30H32N6O5/c1-17-8-9-31-25(10-17)34-29(38)26-18(2)33-22-12-30(3,4)13-23(37)28(22)27(26)19-6-7-24(41-5)20(11-19)15-35-16-21(14-32-35)36(39)40/h6-11,14,16,26-27,33H,2,12-13,15H2,1,3-5H3,(H,31,34,38)
• InChIKey: JPPZLIXGQPCVRA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide (CID 4750006) is 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)C1C(=O)Nc1cc(C)ccn1.

What is the InChIKey of 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is JPPZLIXGQPCVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-17-8-9-31-25(10-17)34-29(38)26-18(2)33-22-12-30(3,4)13-23(37)28(22)27(26)19-6-7-24(41-5)20(11-19)15-35-16-21(14-32-35)36(39)40/h6-11,14,16,26-27,33H,2,12-13,15H2,1,3-5H3,(H,31,34,38).

What are the key properties of 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide?

4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-7,7-dimethyl-2-methylidene-N-(4-methyl-2-pyridinyl)-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4750006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).