6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

C29H35N5O3 — CID 165162134

About 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide

6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162134) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
• PubChem CID: 165162134
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: O=C(Nc1cc2cn(C3CCC(O)(C4CC4)CC3)nc2cc1N1CCCC1)c1cccc(C2CC2)[n+]1[O-]
• InChI: InChI=1S/C29H35N5O3/c35-28(26-5-3-4-25(34(26)37)19-6-7-19)30-24-16-20-18-33(22-10-12-29(36,13-11-22)21-8-9-21)31-23(20)17-27(24)32-14-1-2-15-32/h3-5,16-19,21-22,36H,1-2,6-15H2,(H,30,35)
• InChIKey: UORHLTMIPXDBGJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 165162134) is 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is O=C(Nc1cc2cn(C3CCC(O)(C4CC4)CC3)nc2cc1N1CCCC1)c1cccc(C2CC2)[n+]1[O-].

What is the InChIKey of 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

The InChIKey is UORHLTMIPXDBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c35-28(26-5-3-4-25(34(26)37)19-6-7-19)30-24-16-20-18-33(22-10-12-29(36,13-11-22)21-8-9-21)31-23(20)17-27(24)32-14-1-2-15-32/h3-5,16-19,21-22,36H,1-2,6-15H2,(H,30,35).

What are the key properties of 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide?

6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-pyrrolidin-1-ylindazol-5-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).