N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

C28H32N4O4 — CID 165162120

About N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide

N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (PubChem CID 165162120) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
• PubChem CID: 165162120
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide
• SMILES: C#CC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C(C)C)[n+]4[O-])c(OCC4CC4)cc3n2)CC1
• InChI: InChI=1S/C28H32N4O4/c1-4-28(34)12-10-21(11-13-28)31-16-20-14-23(26(15-22(20)30-31)36-17-19-8-9-19)29-27(33)25-7-5-6-24(18(2)3)32(25)35/h1,5-7,14-16,18-19,21,34H,8-13,17H2,2-3H3,(H,29,33)
• InChIKey: MACHXXCUURIGJN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	4.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

The IUPAC name of N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide (CID 165162120) is N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide.

What is the SMILES notation for N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

The canonical SMILES for N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is C#CC1(O)CCC(n2cc3cc(NC(=O)c4cccc(C(C)C)[n+]4[O-])c(OCC4CC4)cc3n2)CC1.

What is the InChIKey of N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

The InChIKey is MACHXXCUURIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-4-28(34)12-10-21(11-13-28)31-16-20-14-23(26(15-22(20)30-31)36-17-19-8-9-19)29-27(33)25-7-5-6-24(18(2)3)32(25)35/h1,5-7,14-16,18-19,21,34H,8-13,17H2,2-3H3,(H,29,33).

What are the key properties of N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide?

N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(cyclopropylmethoxy)-2-(4-ethynyl-4-hydroxycyclohexyl)indazol-5-yl]-1-oxido-6-propan-2-ylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).