2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid

C28H30ClN5O3 — CID 135332576

About 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid (PubChem CID 135332576) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid
• PubChem CID: 135332576
• Molecular Formula: C28H30ClN5O3
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid
• SMILES: CC(C)(C)C1CN(c2cnc3[nH]cc(-c4ccn(Cc5cccc(Cl)c5)c(=O)c4)c3c2)CCN1C(=O)O
• InChI: InChI=1S/C28H30ClN5O3/c1-28(2,3)24-17-32(9-10-34(24)27(36)37)21-13-22-23(15-31-26(22)30-14-21)19-7-8-33(25(35)12-19)16-18-5-4-6-20(29)11-18/h4-8,11-15,24H,9-10,16-17H2,1-3H3,(H,30,31)(H,36,37)
• InChIKey: BEASLNPCKGYKRV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid (CID 135332576) is 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2cnc3[nH]cc(-c4ccn(Cc5cccc(Cl)c5)c(=O)c4)c3c2)CCN1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid?

The InChIKey is BEASLNPCKGYKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-28(2,3)24-17-32(9-10-34(24)27(36)37)21-13-22-23(15-31-26(22)30-14-21)19-7-8-33(25(35)12-19)16-18-5-4-6-20(29)11-18/h4-8,11-15,24H,9-10,16-17H2,1-3H3,(H,30,31)(H,36,37).

What are the key properties of 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid?

2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 520.03 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135332576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).