3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide

C35H40N4O2 — CID 134567437

About 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide

3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide (PubChem CID 134567437) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide
• PubChem CID: 134567437
• Molecular Formula: C35H40N4O2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.32
• IUPAC Name: 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide
• SMILES: CC1C2CCC(Oc3ccc(-c4n[nH]c5ccc(C(=O)NCC6(c7cccnc7)CCCCC6)cc45)cc3)CCC12
• InChI: InChI=1S/C35H40N4O2/c1-23-29-14-12-28(13-15-30(23)29)41-27-10-7-24(8-11-27)33-31-20-25(9-16-32(31)38-39-33)34(40)37-22-35(17-3-2-4-18-35)26-6-5-19-36-21-26/h5-11,16,19-21,23,28-30H,2-4,12-15,17-18,22H2,1H3,(H,37,40)(H,38,39)
• InChIKey: WMQXJTKEEOHYAV-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide?

The IUPAC name of 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide (CID 134567437) is 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide?

The canonical SMILES for 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide is CC1C2CCC(Oc3ccc(-c4n[nH]c5ccc(C(=O)NCC6(c7cccnc7)CCCCC6)cc45)cc3)CCC12.

What is the InChIKey of 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide?

The InChIKey is WMQXJTKEEOHYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c1-23-29-14-12-28(13-15-30(23)29)41-27-10-7-24(8-11-27)33-31-20-25(9-16-32(31)38-39-33)34(40)37-22-35(17-3-2-4-18-35)26-6-5-19-36-21-26/h5-11,16,19-21,23,28-30H,2-4,12-15,17-18,22H2,1H3,(H,37,40)(H,38,39).

What are the key properties of 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide?

3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(8-methyl-4-bicyclo[5.1.0]octanyl)oxy]phenyl]-N-[(1-pyridin-3-ylcyclohexyl)methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 134567437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).