tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate

C34H31N7O4 — CID 142294594

About tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate

tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate (PubChem CID 142294594) has the molecular formula C34H31N7O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate
• PubChem CID: 142294594
• Molecular Formula: C34H31N7O4
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.24
• IUPAC Name: tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N2CC3(C2)C(=O)N(Cc2ncc4ccccc4c2-c2cnc(C#N)nc2)c2ccccc23)CC1
• InChI: InChI=1S/C34H31N7O4/c1-32(2,3)45-31(44)39-34(12-13-34)30(43)40-19-33(20-40)24-10-6-7-11-26(24)41(29(33)42)18-25-28(22-16-37-27(14-35)38-17-22)23-9-5-4-8-21(23)15-36-25/h4-11,15-17H,12-13,18-20H2,1-3H3,(H,39,44)
• InChIKey: IORBFYRMEHKFPZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 141.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate (CID 142294594) is tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N2CC3(C2)C(=O)N(Cc2ncc4ccccc4c2-c2cnc(C#N)nc2)c2ccccc23)CC1.

What is the InChIKey of tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate?

The InChIKey is IORBFYRMEHKFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O4/c1-32(2,3)45-31(44)39-34(12-13-34)30(43)40-19-33(20-40)24-10-6-7-11-26(24)41(29(33)42)18-25-28(22-16-37-27(14-35)38-17-22)23-9-5-4-8-21(23)15-36-25/h4-11,15-17H,12-13,18-20H2,1-3H3,(H,39,44).

What are the key properties of tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate?

tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate has a molecular weight of 601.67 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1'-[[4-(2-cyanopyrimidin-5-yl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carbonyl]cyclopropyl]carbamate is sourced from PubChem (CID 142294594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).