6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide

C28H30N6O3 — CID 118016523

About 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide

6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide (PubChem CID 118016523) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide
• PubChem CID: 118016523
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide
• SMILES: COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(/C(N)=N/C4CCCC4)cc2)CC32CC2)cc1
• InChI: InChI=1S/C28H30N6O3/c1-37-21-12-10-20(11-13-21)34-24-22(23(32-34)26(30)35)28(14-15-28)16-33(27(24)36)19-8-6-17(7-9-19)25(29)31-18-4-2-3-5-18/h6-13,18H,2-5,14-16H2,1H3,(H2,29,31)(H2,30,35)
• InChIKey: KFSQOBNCGMFZHK-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide?

The IUPAC name of 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide (CID 118016523) is 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide is COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(/C(N)=N/C4CCCC4)cc2)CC32CC2)cc1.

What is the InChIKey of 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide?

The InChIKey is KFSQOBNCGMFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-37-21-12-10-20(11-13-21)34-24-22(23(32-34)26(30)35)28(14-15-28)16-33(27(24)36)19-8-6-17(7-9-19)25(29)31-18-4-2-3-5-18/h6-13,18H,2-5,14-16H2,1H3,(H2,29,31)(H2,30,35).

What are the key properties of 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide?

6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 118016523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).