tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C31H33N7O2 — CID 166055025

About tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 166055025) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• PubChem CID: 166055025
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
• SMILES: Cc1cccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C4)C5NC(=O)OC(C)(C)C)nc3)c12
• InChI: InChI=1S/C31H33N7O2/c1-18-8-6-10-21-28(20-9-7-11-25-22(20)15-36(5)34-25)35-38(29(18)21)19-12-13-26(32-14-19)37-16-23-24(17-37)27(23)33-30(39)40-31(2,3)4/h6-15,23-24,27H,16-17H2,1-5H3,(H,33,39)
• InChIKey: FBKIHRYOIGIOAU-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (CID 166055025) is tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is Cc1cccc2c(-c3cccc4nn(C)cc34)nn(-c3ccc(N4CC5C(C4)C5NC(=O)OC(C)(C)C)nc3)c12.

What is the InChIKey of tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

The InChIKey is FBKIHRYOIGIOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-18-8-6-10-21-28(20-9-7-11-25-22(20)15-36(5)34-25)35-38(29(18)21)19-12-13-26(32-14-19)37-16-23-24(17-37)27(23)33-30(39)40-31(2,3)4/h6-15,23-24,27H,16-17H2,1-5H3,(H,33,39).

What are the key properties of tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?

tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[7-methyl-3-(2-methylindazol-4-yl)indazol-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 166055025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).