[1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid

C31H27FN6O4 — CID 137371395

About [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid

[1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid (PubChem CID 137371395) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid
• PubChem CID: 137371395
• Molecular Formula: C31H27FN6O4
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.21
• IUPAC Name: [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid
• SMILES: O=C(O)NC1(C(=O)N2CCC3(CC2)C(=O)N(Cc2ncc4ccccc4c2-c2ccc(F)nc2)c2cnccc23)CC1
• InChI: InChI=1S/C31H27FN6O4/c32-25-6-5-20(16-35-25)26-21-4-2-1-3-19(21)15-34-23(26)18-38-24-17-33-12-7-22(24)30(27(38)39)10-13-37(14-11-30)28(40)31(8-9-31)36-29(41)42/h1-7,12,15-17,36H,8-11,13-14,18H2,(H,41,42)
• InChIKey: QXQTYTJANNEXQK-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid?

The IUPAC name of [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid (CID 137371395) is [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid.

What is the SMILES notation for [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid?

The canonical SMILES for [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid is O=C(O)NC1(C(=O)N2CCC3(CC2)C(=O)N(Cc2ncc4ccccc4c2-c2ccc(F)nc2)c2cnccc23)CC1.

What is the InChIKey of [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid?

The InChIKey is QXQTYTJANNEXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c32-25-6-5-20(16-35-25)26-21-4-2-1-3-19(21)15-34-23(26)18-38-24-17-33-12-7-22(24)30(27(38)39)10-13-37(14-11-30)28(40)31(8-9-31)36-29(41)42/h1-7,12,15-17,36H,8-11,13-14,18H2,(H,41,42).

What are the key properties of [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid?

[1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid has a molecular weight of 566.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carbonyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 137371395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).