[4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate

C31H38N2O4 — CID 69134607

IUPAC[4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate
SMILESCOc1ccc2cc(C3(O)CCC(OC(=O)c4ccccc4C)CC3CN3CCN(C)CC3)ccc2c1
InChIInChI=1S/C31H38N2O4/c1-22-6-4-5-7-29(22)30(34)37-28-12-13-31(35,26(20-28)21-33-16-14-32(2)15-17-33)25-10-8-24-19-27(36-3)11-9-23(24)18-25/h4-11,18-19,26,28,35H,12-17,20-21H2,1-3H3
InChIKeyBCQRIQPXOOTSRM-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.62
Rot. Bonds6

About [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate

[4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate (PubChem CID 69134607) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate
PubChem CID69134607
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name[4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate
SMILESCOc1ccc2cc(C3(O)CCC(OC(=O)c4ccccc4C)CC3CN3CCN(C)CC3)ccc2c1
InChIInChI=1S/C31H38N2O4/c1-22-6-4-5-7-29(22)30(34)37-28-12-13-31(35,26(20-28)21-33-16-14-32(2)15-17-33)25-10-8-24-19-27(36-3)11-9-23(24)18-25/h4-11,18-19,26,28,35H,12-17,20-21H2,1-3H3
InChIKeyBCQRIQPXOOTSRM-UHFFFAOYSA-N
XLogP4.62
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]-4-naphthalen-2-ylcyclohexyl] 2,6-difluorobenzoate
CID 69134779
4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
CID 69134598
1-(6-methoxynaphthalen-2-yl)-2-[(4-methylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 163439773
4-[(4-fluorophenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
CID 69134846
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
4-[(2,6-dichlorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
CID 154075690
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
2-(azepan-1-ylmethyl)-1-(3-methoxyphenyl)cycloheptan-1-ol
CID 68801883
[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl] benzoate
CID 171823893
1-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229431
(5S)-5-(6-methoxynaphthalen-2-yl)-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 2562741
(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)-2,4-dihydro-1H-acridin-3-ol
CID 54119499

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate?
The IUPAC name of [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate (CID 69134607) is [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate.
What is the SMILES notation for [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate?
The canonical SMILES for [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate is COc1ccc2cc(C3(O)CCC(OC(=O)c4ccccc4C)CC3CN3CCN(C)CC3)ccc2c1.
What is the InChIKey of [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate?
The InChIKey is BCQRIQPXOOTSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-22-6-4-5-7-29(22)30(34)37-28-12-13-31(35,26(20-28)21-33-16-14-32(2)15-17-33)25-10-8-24-19-27(36-3)11-9-23(24)18-25/h4-11,18-19,26,28,35H,12-17,20-21H2,1-3H3.
What are the key properties of [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate?
[4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate has a molecular weight of 502.66 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(6-methoxynaphthalen-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]cyclohexyl] 2-methylbenzoate is sourced from PubChem (CID 69134607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).