4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide

C36H47N3O4 — CID 135329915

IUPAC4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CCOCC5)c4)c3)CC2)cc1C
InChIInChI=1S/C36H47N3O4/c1-25-20-30(12-15-35(25)42-2)27-8-6-26(7-9-27)23-38(36(41)28-10-13-34(40)14-11-28)33-5-3-4-29(21-33)31-22-37-39(24-31)32-16-18-43-19-17-32/h3-5,12,15,20-22,24,26-28,32,34,40H,6-11,13-14,16-19,23H2,1-2H3
InChIKeyIDKDNGBJYSIRLC-UHFFFAOYSA-N
MW585.79 g/mol
LogP7.08
Rot. Bonds8

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

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide (PubChem CID 135329915) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide
PubChem CID135329915
Molecular FormulaC36H47N3O4
Molecular Weight585.79 g/mol
Exact Mass585.36
IUPAC Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CCOCC5)c4)c3)CC2)cc1C
InChIInChI=1S/C36H47N3O4/c1-25-20-30(12-15-35(25)42-2)27-8-6-26(7-9-27)23-38(36(41)28-10-13-34(40)14-11-28)33-5-3-4-29(21-33)31-22-37-39(24-31)32-16-18-43-19-17-32/h3-5,12,15,20-22,24,26-28,32,34,40H,6-11,13-14,16-19,23H2,1-2H3
InChIKeyIDKDNGBJYSIRLC-UHFFFAOYSA-N
XLogP7.08
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide (CID 135329915) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C5CCOCC5)c4)c3)CC2)cc1C.
What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is IDKDNGBJYSIRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-25-20-30(12-15-35(25)42-2)27-8-6-26(7-9-27)23-38(36(41)28-10-13-34(40)14-11-28)33-5-3-4-29(21-33)31-22-37-39(24-31)32-16-18-43-19-17-32/h3-5,12,15,20-22,24,26-28,32,34,40H,6-11,13-14,16-19,23H2,1-2H3.
What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 585.79 g/mol, XLogP of 7.08, 8 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-[1-(oxan-4-yl)pyrazol-4-yl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).