3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

C29H38N4O6 — CID 67504740

About 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (PubChem CID 67504740) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
• PubChem CID: 67504740
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
• SMILES: CC(C)(O)Cn1ccc(NC(=O)C(CC2CCCCC2)N2CC(OC[C@H]3COc4ccccc4O3)=CC2=O)n1
• InChI: InChI=1S/C29H38N4O6/c1-29(2,36)19-32-13-12-26(31-32)30-28(35)23(14-20-8-4-3-5-9-20)33-16-21(15-27(33)34)37-17-22-18-38-24-10-6-7-11-25(24)39-22/h6-7,10-13,15,20,22-23,36H,3-5,8-9,14,16-19H2,1-2H3,(H,30,31,35)/t22-,23?/m0/s1
• InChIKey: WNEMVYNYEZEVCF-NQCNTLBGSA-N
• XLogP: 3.51
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The IUPAC name of 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (CID 67504740) is 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

What is the SMILES notation for 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The canonical SMILES for 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is CC(C)(O)Cn1ccc(NC(=O)C(CC2CCCCC2)N2CC(OC[C@H]3COc4ccccc4O3)=CC2=O)n1.

What is the InChIKey of 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

The InChIKey is WNEMVYNYEZEVCF-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-29(2,36)19-32-13-12-26(31-32)30-28(35)23(14-20-8-4-3-5-9-20)33-16-21(15-27(33)34)37-17-22-18-38-24-10-6-7-11-25(24)39-22/h6-7,10-13,15,20,22-23,36H,3-5,8-9,14,16-19H2,1-2H3,(H,30,31,35)/t22-,23?/m0/s1.

What are the key properties of 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?

3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide has a molecular weight of 538.65 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 67504740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).