N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide

C32H40N4O5 — CID 98440180

About N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide (PubChem CID 98440180) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
• PubChem CID: 98440180
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
• SMILES: Cc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)C3CCCC3)[C@H](c3ccc4c(c3)OCO4)C2)cc1C
• InChI: InChI=1S/C32H40N4O5/c1-22-7-8-25(17-23(22)2)27-19-28(26-9-10-29-30(18-26)41-21-40-29)36(33-27)31(37)20-35(32(38)24-5-3-4-6-24)12-11-34-13-15-39-16-14-34/h7-10,17-18,24,28H,3-6,11-16,19-21H2,1-2H3/t28-/m0/s1
• InChIKey: DFYUOVBSFIBFEN-NDEPHWFRSA-N
• XLogP: 4.06
• TPSA: 83.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

The IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide (CID 98440180) is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide.

What is the SMILES notation for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

The canonical SMILES for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide is Cc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)C3CCCC3)[C@H](c3ccc4c(c3)OCO4)C2)cc1C.

What is the InChIKey of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

The InChIKey is DFYUOVBSFIBFEN-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-22-7-8-25(17-23(22)2)27-19-28(26-9-10-29-30(18-26)41-21-40-29)36(33-27)31(37)20-35(32(38)24-5-3-4-6-24)12-11-34-13-15-39-16-14-34/h7-10,17-18,24,28H,3-6,11-16,19-21H2,1-2H3/t28-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide?

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide has a molecular weight of 560.70 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide is sourced from PubChem (CID 98440180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).