1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid

C31H37ClN4O6 — CID 118597412

About 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid

1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid (PubChem CID 118597412) has the molecular formula C31H37ClN4O6 and a molecular weight of 597.11 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid
• PubChem CID: 118597412
• Molecular Formula: C31H37ClN4O6
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.24
• IUPAC Name: 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid
• SMILES: COc1cc(OC)c(CN2CC3(CCCN(C(=O)O)C3)c3c(cc(-c4ccnc(Cl)c4)n3C(C)(C)C)C2=O)c(OC)c1
• InChI: InChI=1S/C31H37ClN4O6/c1-30(2,3)36-23(19-8-10-33-26(32)12-19)15-21-27(36)31(9-7-11-34(17-31)29(38)39)18-35(28(21)37)16-22-24(41-5)13-20(40-4)14-25(22)42-6/h8,10,12-15H,7,9,11,16-18H2,1-6H3,(H,38,39)
• InChIKey: TZGBCDZCULDHKV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid?

The IUPAC name of 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid (CID 118597412) is 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid?

The canonical SMILES for 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid is COc1cc(OC)c(CN2CC3(CCCN(C(=O)O)C3)c3c(cc(-c4ccnc(Cl)c4)n3C(C)(C)C)C2=O)c(OC)c1.

What is the InChIKey of 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid?

The InChIKey is TZGBCDZCULDHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O6/c1-30(2,3)36-23(19-8-10-33-26(32)12-19)15-21-27(36)31(9-7-11-34(17-31)29(38)39)18-35(28(21)37)16-22-24(41-5)13-20(40-4)14-25(22)42-6/h8,10,12-15H,7,9,11,16-18H2,1-6H3,(H,38,39).

What are the key properties of 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid?

1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid has a molecular weight of 597.11 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-(2-chloro-4-pyridinyl)-4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[6H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 118597412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).