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

C37H36ClN5O3 — CID 67522080

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

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide (PubChem CID 67522080) has the molecular formula C37H36ClN5O3 and a molecular weight of 634.18 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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide.

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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide
• PubChem CID: 67522080
• Molecular Formula: C37H36ClN5O3
• Molecular Weight: 634.18 g/mol
• Exact Mass: 633.25
• IUPAC Name: N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide
• SMILES: COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)CCC(=O)c2ccc3c4c(cccc24)CC3)C2CCCC2)cc1Cl
• InChI: InChI=1S/C37H36ClN5O3/c1-46-33-15-12-27(23-31(33)38)37-40-36(26-17-19-39-20-18-26)41-43(37)22-21-42(28-6-2-3-7-28)34(45)16-14-32(44)29-13-11-25-10-9-24-5-4-8-30(29)35(24)25/h4-5,8,11-13,15,17-20,23,28H,2-3,6-7,9-10,14,16,21-22H2,1H3
• InChIKey: GPLWBSCHDXAPGV-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.18
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide?

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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide (CID 67522080) is N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide.

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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide?

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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)CCC(=O)c2ccc3c4c(cccc24)CC3)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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide?

The InChIKey is GPLWBSCHDXAPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN5O3/c1-46-33-15-12-27(23-31(33)38)37-40-36(26-17-19-39-20-18-26)41-43(37)22-21-42(28-6-2-3-7-28)34(45)16-14-32(44)29-13-11-25-10-9-24-5-4-8-30(29)35(24)25/h4-5,8,11-13,15,17-20,23,28H,2-3,6-7,9-10,14,16,21-22H2,1H3.

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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide?

N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide has a molecular weight of 634.18 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanamide is sourced from PubChem (CID 67522080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).