4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide

C33H39N3O3 — CID 135329951

IUPAC4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4ccn[nH]4)c3)CC2)cc1C
InChIInChI=1S/C33H39N3O3/c1-23-20-28(13-17-32(23)39-2)26-9-6-25(7-10-26)22-36(33(38)27-11-15-31(37)16-12-27)30-5-3-4-24(21-30)8-14-29-18-19-34-35-29/h3-5,13,17-21,25-27,31,37H,6-7,9-12,15-16,22H2,1-2H3,(H,34,35)
InChIKeyWUEGYIZKCFWROK-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.98
Rot. Bonds6

About 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 135329951) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
PubChem CID135329951
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4ccn[nH]4)c3)CC2)cc1C
InChIInChI=1S/C33H39N3O3/c1-23-20-28(13-17-32(23)39-2)26-9-6-25(7-10-26)22-36(33(38)27-11-15-31(37)16-12-27)30-5-3-4-24(21-30)8-14-29-18-19-34-35-29/h3-5,13,17-21,25-27,31,37H,6-7,9-12,15-16,22H2,1-2H3,(H,34,35)
InChIKeyWUEGYIZKCFWROK-UHFFFAOYSA-N
XLogP5.98
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (CID 135329951) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4ccn[nH]4)c3)CC2)cc1C.
What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is WUEGYIZKCFWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-23-20-28(13-17-32(23)39-2)26-9-6-25(7-10-26)22-36(33(38)27-11-15-31(37)16-12-27)30-5-3-4-24(21-30)8-14-29-18-19-34-35-29/h3-5,13,17-21,25-27,31,37H,6-7,9-12,15-16,22H2,1-2H3,(H,34,35).
What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).