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

C29H26ClFN3O3+ — CID 177340599

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

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide (PubChem CID 177340599) has the molecular formula C29H26ClFN3O3+ and a molecular weight of 519.00 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]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide
• PubChem CID: 177340599
• Molecular Formula: C29H26ClFN3O3+
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide
• SMILES: COc1nc(-c2cccc(-c3c(F)ccc(NC(=O)C4=CC=[N+](C)C4=O)c3C)c2Cl)cc2c1C(C)CC2
• InChI: InChI=1S/C29H25ClFN3O3/c1-15-8-9-17-14-23(33-28(37-4)24(15)17)18-6-5-7-19(26(18)30)25-16(2)22(11-10-21(25)31)32-27(35)20-12-13-34(3)29(20)36/h5-7,10-15H,8-9H2,1-4H3/p+1
• InChIKey: JEOYYPZLOMTMLU-UHFFFAOYSA-O
• XLogP: 5.69
• TPSA: 71.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide (CID 177340599) is N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-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]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide is COc1nc(-c2cccc(-c3c(F)ccc(NC(=O)C4=CC=[N+](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]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide?

The InChIKey is JEOYYPZLOMTMLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25ClFN3O3/c1-15-8-9-17-14-23(33-28(37-4)24(15)17)18-6-5-7-19(26(18)30)25-16(2)22(11-10-21(25)31)32-27(35)20-12-13-34(3)29(20)36/h5-7,10-15H,8-9H2,1-4H3/p+1.

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]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide?

N-[3-[2-chloro-3-(1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide has a molecular weight of 519.00 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4-fluoro-2-methylphenyl]-1-methyl-2-oxopyrrol-1-ium-3-carboxamide is sourced from PubChem (CID 177340599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).