N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide

C29H29ClN4O3 — CID 177340407

About N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide (PubChem CID 177340407) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide
• PubChem CID: 177340407
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide
• SMILES: COc1nc(-c2cccc(-c3cccc(NC(=O)C4=CCNN(C)C4=O)c3C)c2Cl)cc2c1C(C)CC2
• InChI: InChI=1S/C29H29ClN4O3/c1-16-11-12-18-15-24(33-28(37-4)25(16)18)21-9-5-8-20(26(21)30)19-7-6-10-23(17(19)2)32-27(35)22-13-14-31-34(3)29(22)36/h5-10,13,15-16,31H,11-12,14H2,1-4H3,(H,32,35)
• InChIKey: ZGSXCAJUWYNPSP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide (CID 177340407) is N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide is COc1nc(-c2cccc(-c3cccc(NC(=O)C4=CCNN(C)C4=O)c3C)c2Cl)cc2c1C(C)CC2.

What is the InChIKey of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide?

The InChIKey is ZGSXCAJUWYNPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-16-11-12-18-15-24(33-28(37-4)25(16)18)21-9-5-8-20(26(21)30)19-7-6-10-23(17(19)2)32-27(35)22-13-14-31-34(3)29(22)36/h5-10,13,15-16,31H,11-12,14H2,1-4H3,(H,32,35).

What are the key properties of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide?

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxo-1,6-dihydropyridazine-4-carboxamide is sourced from PubChem (CID 177340407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).