N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide

C36H31ClN6O4 — CID 67522098

About N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 67522098) has the molecular formula C36H31ClN6O4 and a molecular weight of 647.14 g/mol. Its IUPAC name is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide
• PubChem CID: 67522098
• Molecular Formula: C36H31ClN6O4
• Molecular Weight: 647.14 g/mol
• Exact Mass: 646.21
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C2CCCC2)cc1Cl
• InChI: InChI=1S/C36H31ClN6O4/c1-47-31-15-12-25(22-30(31)37)33-39-32(23-16-18-38-19-17-23)40-42(33)21-20-41(26-6-2-3-7-26)34(44)24-10-13-27(14-11-24)43-35(45)28-8-4-5-9-29(28)36(43)46/h4-5,8-19,22,26H,2-3,6-7,20-21H2,1H3
• InChIKey: SDPKCUYGNCCGGO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 110.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.14
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide?

The IUPAC name of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 67522098) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide.

What is the SMILES notation for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide?

The canonical SMILES for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C2CCCC2)cc1Cl.

What is the InChIKey of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide?

The InChIKey is SDPKCUYGNCCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN6O4/c1-47-31-15-12-25(22-30(31)37)33-39-32(23-16-18-38-19-17-23)40-42(33)21-20-41(26-6-2-3-7-26)34(44)24-10-13-27(14-11-24)43-35(45)28-8-4-5-9-29(28)36(43)46/h4-5,8-19,22,26H,2-3,6-7,20-21H2,1H3.

What are the key properties of N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 647.14 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 67522098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).