N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide

C35H46N2O4 — CID 146563680

About N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 146563680) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 146563680
• Molecular Formula: C35H46N2O4
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.35
• IUPAC Name: N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide
• SMILES: C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCC(O)CC2)c2cccc(-c3cnc(C4CC4)o3)c2)CC1
• InChI: InChI=1S/C35H46N2O4/c1-23(2)32(40-4)19-8-24(3)26-11-9-25(10-12-26)22-37(35(39)28-15-17-31(38)18-16-28)30-7-5-6-29(20-30)33-21-36-34(41-33)27-13-14-27/h5-8,19-21,25-28,31,38H,3,9-18,22H2,1-2,4H3/b19-8-
• InChIKey: VUADAAJTPPOXKC-UWVJOHFNSA-N
• XLogP: 7.96
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 146563680) is N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide is C=C(/C=C\C(OC)=C(C)C)C1CCC(CN(C(=O)C2CCC(O)CC2)c2cccc(-c3cnc(C4CC4)o3)c2)CC1.

What is the InChIKey of N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is VUADAAJTPPOXKC-UWVJOHFNSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-23(2)32(40-4)19-8-24(3)26-11-9-25(10-12-26)22-37(35(39)28-15-17-31(38)18-16-28)30-7-5-6-29(20-30)33-21-36-34(41-33)27-13-14-27/h5-8,19-21,25-28,31,38H,3,9-18,22H2,1-2,4H3/b19-8-.

What are the key properties of N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide?

N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 558.76 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]-4-hydroxy-N-[[4-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146563680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).