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

C33H46N2O4 — CID 126716915

IUPAC4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(N4CCC(OC)C4)c3)CC2)cc1C
InChIInChI=1S/C33H46N2O4/c1-23-19-27(13-16-32(23)39-3)25-9-7-24(8-10-25)21-35(33(37)26-11-14-30(36)15-12-26)29-6-4-5-28(20-29)34-18-17-31(22-34)38-2/h4-6,13,16,19-20,24-26,30-31,36H,7-12,14-15,17-18,21-22H2,1-3H3
InChIKeyJREIMPPAQLUAEF-UHFFFAOYSA-N
MW534.74 g/mol
LogP6.09
Rot. Bonds8

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

4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 126716915) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID126716915
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(N4CCC(OC)C4)c3)CC2)cc1C
InChIInChI=1S/C33H46N2O4/c1-23-19-27(13-16-32(23)39-3)25-9-7-24(8-10-25)21-35(33(37)26-11-14-30(36)15-12-26)29-6-4-5-28(20-29)34-18-17-31(22-34)38-2/h4-6,13,16,19-20,24-26,30-31,36H,7-12,14-15,17-18,21-22H2,1-3H3
InChIKeyJREIMPPAQLUAEF-UHFFFAOYSA-N
XLogP6.09
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide (CID 126716915) is 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(N4CCC(OC)C4)c3)CC2)cc1C.
What is the InChIKey of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is JREIMPPAQLUAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-23-19-27(13-16-32(23)39-3)25-9-7-24(8-10-25)21-35(33(37)26-11-14-30(36)15-12-26)29-6-4-5-28(20-29)34-18-17-31(22-34)38-2/h4-6,13,16,19-20,24-26,30-31,36H,7-12,14-15,17-18,21-22H2,1-3H3.
What are the key properties of 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 534.74 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-(3-methoxypyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 126716915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).