5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one

C37H40ClN8O3+ — CID 177215226

About 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one (PubChem CID 177215226) has the molecular formula C37H40ClN8O3+ and a molecular weight of 680.23 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one
• PubChem CID: 177215226
• Molecular Formula: C37H40ClN8O3+
• Molecular Weight: 680.23 g/mol
• Exact Mass: 679.29
• IUPAC Name: 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2.O=C1CCC[N+]2(CCNC2)N1
• InChI: InChI=1S/C30H26ClN5O2.C7H13N3O/c1-17-20(8-6-12-24(17)34-28-26-19(13-14-32-28)16-33-36(2)30(26)37)22-10-5-11-23(27(22)31)25-15-18-7-4-9-21(18)29(35-25)38-3;11-7-2-1-4-10(9-7)5-3-8-6-10/h5-6,8,10-16H,4,7,9H2,1-3H3,(H,32,34);8H,1-6H2/p+1
• InChIKey: WIOPITKQZJBBRE-UHFFFAOYSA-O
• XLogP: 5.45
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.23
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one?

The IUPAC name of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one (CID 177215226) is 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one.

What is the SMILES notation for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one?

The canonical SMILES for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3C)c2Cl)cc2c1CCC2.O=C1CCC[N+]2(CCNC2)N1.

What is the InChIKey of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one?

The InChIKey is WIOPITKQZJBBRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26ClN5O2.C7H13N3O/c1-17-20(8-6-12-24(17)34-28-26-19(13-14-32-28)16-33-36(2)30(26)37)22-10-5-11-23(27(22)31)25-15-18-7-4-9-21(18)29(35-25)38-3;11-7-2-1-4-10(9-7)5-3-8-6-10/h5-6,8,10-16H,4,7,9H2,1-3H3,(H,32,34);8H,1-6H2/p+1.

What are the key properties of 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one?

5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one has a molecular weight of 680.23 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-(1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one;2,6-diaza-5-azoniaspiro[4.5]decan-7-one is sourced from PubChem (CID 177215226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).