4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

C30H26N4O5 — CID 71120992

About 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid

4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid (PubChem CID 71120992) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
• PubChem CID: 71120992
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid
• SMILES: COc1cnc(-c2ccc(C(=O)O)cc2)c2c1C(C(=O)C(=O)N1CCC(=C(C#N)c3ccccc3)CC1)CN2
• InChI: InChI=1S/C30H26N4O5/c1-39-24-17-33-26(20-7-9-21(10-8-20)30(37)38)27-25(24)23(16-32-27)28(35)29(36)34-13-11-19(12-14-34)22(15-31)18-5-3-2-4-6-18/h2-10,17,23,32H,11-14,16H2,1H3,(H,37,38)
• InChIKey: JDPDUSRROVGYAD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 132.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?

The IUPAC name of 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid (CID 71120992) is 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid.

What is the SMILES notation for 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?

The canonical SMILES for 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid is COc1cnc(-c2ccc(C(=O)O)cc2)c2c1C(C(=O)C(=O)N1CCC(=C(C#N)c3ccccc3)CC1)CN2.

What is the InChIKey of 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?

The InChIKey is JDPDUSRROVGYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-39-24-17-33-26(20-7-9-21(10-8-20)30(37)38)27-25(24)23(16-32-27)28(35)29(36)34-13-11-19(12-14-34)22(15-31)18-5-3-2-4-6-18/h2-10,17,23,32H,11-14,16H2,1H3,(H,37,38).

What are the key properties of 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid?

4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid has a molecular weight of 522.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-7-yl]benzoic acid is sourced from PubChem (CID 71120992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).