methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C27H30N4O3S — CID 145240017

About methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 145240017) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• PubChem CID: 145240017
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
• SMILES: COC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCSC)c1cnccc12
• InChI: InChI=1S/C27H30N4O3S/c1-34-26(33)30-13-10-27(11-14-30)22-9-12-28-17-24(22)31(25(27)32)18-23-21(8-5-15-35-2)20-7-4-3-6-19(20)16-29-23/h3-4,6-7,9,12,16-17H,5,8,10-11,13-15,18H2,1-2H3
• InChIKey: VRBIMZRDKRNHIB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The IUPAC name of methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 145240017) is methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

What is the SMILES notation for methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The canonical SMILES for methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is COC(=O)N1CCC2(CC1)C(=O)N(Cc1ncc3ccccc3c1CCCSC)c1cnccc12.

What is the InChIKey of methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

The InChIKey is VRBIMZRDKRNHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-34-26(33)30-13-10-27(11-14-30)22-9-12-28-17-24(22)31(25(27)32)18-23-21(8-5-15-35-2)20-7-4-3-6-19(20)16-29-23/h3-4,6-7,9,12,16-17H,5,8,10-11,13-15,18H2,1-2H3.

What are the key properties of methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?

methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1'-[[4-(3-methylsulfanylpropyl)isoquinolin-3-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 145240017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).