1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol

C32H54N2O3 — CID 68708354

IUPAC1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol
SMILESCNCC(CC1CCCCC1)N1CCC[C@@H](C(O)(CCCCOC)c2ccccc2OC2CCCC2)C1
InChIInChI=1S/C32H54N2O3/c1-33-24-28(23-26-13-4-3-5-14-26)34-21-12-15-27(25-34)32(35,20-10-11-22-36-2)30-18-8-9-19-31(30)37-29-16-6-7-17-29/h8-9,18-19,26-29,33,35H,3-7,10-17,20-25H2,1-2H3/t27-,28?,32?/m1/s1
InChIKeyGSZGIDSJGUODQF-NGFHQYDQSA-N
MW514.80 g/mol
LogP6.28
Rot. Bonds14

About 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol

1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol (PubChem CID 68708354) has the molecular formula C32H54N2O3 and a molecular weight of 514.80 g/mol. Its IUPAC name is 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol.

Molecular Properties

Compound Name1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol
PubChem CID68708354
Molecular FormulaC32H54N2O3
Molecular Weight514.80 g/mol
Exact Mass514.41
IUPAC Name1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol
SMILESCNCC(CC1CCCCC1)N1CCC[C@@H](C(O)(CCCCOC)c2ccccc2OC2CCCC2)C1
InChIInChI=1S/C32H54N2O3/c1-33-24-28(23-26-13-4-3-5-14-26)34-21-12-15-27(25-34)32(35,20-10-11-22-36-2)30-18-8-9-19-31(30)37-29-16-6-7-17-29/h8-9,18-19,26-29,33,35H,3-7,10-17,20-25H2,1-2H3/t27-,28?,32?/m1/s1
InChIKeyGSZGIDSJGUODQF-NGFHQYDQSA-N
XLogP6.28
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol?
The IUPAC name of 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol (CID 68708354) is 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol.
What is the SMILES notation for 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol?
The canonical SMILES for 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol is CNCC(CC1CCCCC1)N1CCC[C@@H](C(O)(CCCCOC)c2ccccc2OC2CCCC2)C1.
What is the InChIKey of 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol?
The InChIKey is GSZGIDSJGUODQF-NGFHQYDQSA-N. The full InChI is InChI=1S/C32H54N2O3/c1-33-24-28(23-26-13-4-3-5-14-26)34-21-12-15-27(25-34)32(35,20-10-11-22-36-2)30-18-8-9-19-31(30)37-29-16-6-7-17-29/h8-9,18-19,26-29,33,35H,3-7,10-17,20-25H2,1-2H3/t27-,28?,32?/m1/s1.
What are the key properties of 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol?
1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol has a molecular weight of 514.80 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidin-3-yl]-1-(2-cyclopentyloxyphenyl)-5-methoxypentan-1-ol is sourced from PubChem (CID 68708354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).