methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate

C26H21ClN6O3 — CID 134298397

About methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate

methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate (PubChem CID 134298397) has the molecular formula C26H21ClN6O3 and a molecular weight of 500.95 g/mol. Its IUPAC name is methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate
• PubChem CID: 134298397
• Molecular Formula: C26H21ClN6O3
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.14
• IUPAC Name: methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate
• SMILES: COC(=O)NC1CC2(C1)C(=O)N(Cc1ncc3cc(Cl)ccc3c1-c1cncnc1)c1cnccc12
• InChI: InChI=1S/C26H21ClN6O3/c1-36-25(35)32-18-7-26(8-18)20-4-5-28-12-22(20)33(24(26)34)13-21-23(16-9-29-14-30-10-16)19-3-2-17(27)6-15(19)11-31-21/h2-6,9-12,14,18H,7-8,13H2,1H3,(H,32,35)
• InChIKey: JRLOAUPNKFVRCV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate?

The IUPAC name of methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate (CID 134298397) is methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate.

What is the SMILES notation for methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate?

The canonical SMILES for methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate is COC(=O)NC1CC2(C1)C(=O)N(Cc1ncc3cc(Cl)ccc3c1-c1cncnc1)c1cnccc12.

What is the InChIKey of methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate?

The InChIKey is JRLOAUPNKFVRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O3/c1-36-25(35)32-18-7-26(8-18)20-4-5-28-12-22(20)33(24(26)34)13-21-23(16-9-29-14-30-10-16)19-3-2-17(27)6-15(19)11-31-21/h2-6,9-12,14,18H,7-8,13H2,1H3,(H,32,35).

What are the key properties of methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate?

methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate has a molecular weight of 500.95 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1'-[(7-chloro-4-pyrimidin-5-ylisoquinolin-3-yl)methyl]-2'-oxospiro[cyclobutane-3,3'-pyrrolo[2,3-c]pyridine]-1-yl]carbamate is sourced from PubChem (CID 134298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).