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

C33H40N4O3 — CID 135330623

IUPAC4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4cnn(C)n4)c3)CC2)cc1C
InChIInChI=1S/C33H40N4O3/c1-23-19-28(14-18-32(23)40-3)26-10-7-25(8-11-26)22-37(33(39)27-12-16-31(38)17-13-27)30-6-4-5-24(20-30)9-15-29-21-34-36(2)35-29/h4-6,14,18-21,25-27,31,38H,7-8,10-13,16-17,22H2,1-3H3
InChIKeyHEHLWNCMQXUWSQ-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.39
Rot. Bonds6

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

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 135330623) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
PubChem CID135330623
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4cnn(C)n4)c3)CC2)cc1C
InChIInChI=1S/C33H40N4O3/c1-23-19-28(14-18-32(23)40-3)26-10-7-25(8-11-26)22-37(33(39)27-12-16-31(38)17-13-27)30-6-4-5-24(20-30)9-15-29-21-34-36(2)35-29/h4-6,14,18-21,25-27,31,38H,7-8,10-13,16-17,22H2,1-3H3
InChIKeyHEHLWNCMQXUWSQ-UHFFFAOYSA-N
XLogP5.39
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (CID 135330623) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-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-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(C#Cc4cnn(C)n4)c3)CC2)cc1C.
What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is HEHLWNCMQXUWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-23-19-28(14-18-32(23)40-3)26-10-7-25(8-11-26)22-37(33(39)27-12-16-31(38)17-13-27)30-6-4-5-24(20-30)9-15-29-21-34-36(2)35-29/h4-6,14,18-21,25-27,31,38H,7-8,10-13,16-17,22H2,1-3H3.
What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).