methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate

C31H35N3O4 — CID 67306796

About methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate

methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate (PubChem CID 67306796) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
• PubChem CID: 67306796
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
• SMILES: CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)nc2)cc1
• InChI: InChI=1S/C31H35N3O4/c1-5-6-7-8-21-9-11-22(12-10-21)29(35)33-25-15-16-27(32-18-25)23-13-14-24-19-34(30(36)26(24)17-23)28(20(2)3)31(37)38-4/h9-18,20,28H,5-8,19H2,1-4H3,(H,33,35)
• InChIKey: PZGFMBHLSQDULB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?

The IUPAC name of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate (CID 67306796) is methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate.

What is the SMILES notation for methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?

The canonical SMILES for methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate is CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)nc2)cc1.

What is the InChIKey of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?

The InChIKey is PZGFMBHLSQDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-5-6-7-8-21-9-11-22(12-10-21)29(35)33-25-15-16-27(32-18-25)23-13-14-24-19-34(30(36)26(24)17-23)28(20(2)3)31(37)38-4/h9-18,20,28H,5-8,19H2,1-4H3,(H,33,35).

What are the key properties of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?

methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 513.64 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 67306796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).