(1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C28H24N6O3 — CID 142294564

About (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

(1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 142294564) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 142294564
• Molecular Formula: C28H24N6O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: CC1(OC(=O)N2CC3(C2)C(=O)N(Cc2ncc4ccccc4c2-c2cncnc2)c2cnccc23)CC1
• InChI: InChI=1S/C28H24N6O3/c1-27(7-8-27)37-26(36)33-15-28(16-33)21-6-9-29-13-23(21)34(25(28)35)14-22-24(19-10-30-17-31-11-19)20-5-3-2-4-18(20)12-32-22/h2-6,9-13,17H,7-8,14-16H2,1H3
• InChIKey: VJUJXLQZBGLGDB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 101.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 142294564) is (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is CC1(OC(=O)N2CC3(C2)C(=O)N(Cc2ncc4ccccc4c2-c2cncnc2)c2cnccc23)CC1.

What is the InChIKey of (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is VJUJXLQZBGLGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-27(7-8-27)37-26(36)33-15-28(16-33)21-6-9-29-13-23(21)34(25(28)35)14-22-24(19-10-30-17-31-11-19)20-5-3-2-4-18(20)12-32-22/h2-6,9-13,17H,7-8,14-16H2,1H3.

What are the key properties of (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

(1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 2'-oxo-1'-[(4-pyrimidin-5-ylisoquinolin-3-yl)methyl]spiro[azetidine-3,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 142294564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).