4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol

C30H38N2O3 — CID 69134598

IUPAC4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
SMILESCOc1cccc(COC2CCC(O)(c3ccc4ccccc4c3)C(CN3CCN(C)CC3)C2)c1
InChIInChI=1S/C30H38N2O3/c1-31-14-16-32(17-15-31)21-27-20-29(35-22-23-6-5-9-28(18-23)34-2)12-13-30(27,33)26-11-10-24-7-3-4-8-25(24)19-26/h3-11,18-19,27,29,33H,12-17,20-22H2,1-2H3
InChIKeyOREPMDWUYAOIAJ-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.67
Rot. Bonds7

About 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol

4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol (PubChem CID 69134598) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
PubChem CID69134598
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol
SMILESCOc1cccc(COC2CCC(O)(c3ccc4ccccc4c3)C(CN3CCN(C)CC3)C2)c1
InChIInChI=1S/C30H38N2O3/c1-31-14-16-32(17-15-31)21-27-20-29(35-22-23-6-5-9-28(18-23)34-2)12-13-30(27,33)26-11-10-24-7-3-4-8-25(24)19-26/h3-11,18-19,27,29,33H,12-17,20-22H2,1-2H3
InChIKeyOREPMDWUYAOIAJ-UHFFFAOYSA-N
XLogP4.67
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
The IUPAC name of 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol (CID 69134598) is 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol.
What is the SMILES notation for 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
The canonical SMILES for 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol is COc1cccc(COC2CCC(O)(c3ccc4ccccc4c3)C(CN3CCN(C)CC3)C2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
The InChIKey is OREPMDWUYAOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-31-14-16-32(17-15-31)21-27-20-29(35-22-23-6-5-9-28(18-23)34-2)12-13-30(27,33)26-11-10-24-7-3-4-8-25(24)19-26/h3-11,18-19,27,29,33H,12-17,20-22H2,1-2H3.
What are the key properties of 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol?
4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol has a molecular weight of 474.65 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methoxy]-2-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-2-ylcyclohexan-1-ol is sourced from PubChem (CID 69134598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).