(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one

C30H41NO4 — CID 67540998

IUPAC(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one
SMILESCCCCCCOc1cccc(C[C@H]2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)c1
InChIInChI=1S/C30H41NO4/c1-3-4-5-8-16-34-27-13-9-10-22(18-27)17-24-19-25(21-31-30(24)32)23-14-15-28(33-2)29(20-23)35-26-11-6-7-12-26/h9-10,13-15,18,20,24-26H,3-8,11-12,16-17,19,21H2,1-2H3,(H,31,32)/t24-,25+/m0/s1
InChIKeyJKPXEYLLLHQYAJ-LOSJGSFVSA-N
MW479.66 g/mol
LogP6.44
Rot. Bonds12

About (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one

(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one (PubChem CID 67540998) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one
PubChem CID67540998
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one
SMILESCCCCCCOc1cccc(C[C@H]2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)c1
InChIInChI=1S/C30H41NO4/c1-3-4-5-8-16-34-27-13-9-10-22(18-27)17-24-19-25(21-31-30(24)32)23-14-15-28(33-2)29(20-23)35-26-11-6-7-12-26/h9-10,13-15,18,20,24-26H,3-8,11-12,16-17,19,21H2,1-2H3,(H,31,32)/t24-,25+/m0/s1
InChIKeyJKPXEYLLLHQYAJ-LOSJGSFVSA-N
XLogP6.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-heptoxyphenyl)methyl]piperidin-2-one
CID 67538407
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-ethoxyphenyl)methyl]piperidin-2-one
CID 67538278
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[3-(propylamino)phenyl]methyl]piperidin-2-one
CID 77309850
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-3-ylmethyl)piperidin-2-one
CID 67536530
(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(4-phenoxyphenyl)methyl]piperidin-2-one
CID 67540900
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3,4-difluorophenyl)methyl]piperidin-2-one
CID 67540464
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69046206
2-[2-[[(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]phenoxy]acetamide
CID 67540503
(3R,5S)-3-[(7-chloro-1,3-benzoxazol-2-yl)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
CID 67538025
3-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
CID 69049167
(3S,5S)-3-[(4-tert-butylanilino)methyl]-5-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-2-one
CID 67536125
2-[[(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopiperidin-3-yl]methyl]-1,3-benzoxazole-4-carbonitrile
CID 67537657

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one?
The IUPAC name of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one (CID 67540998) is (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one is CCCCCCOc1cccc(C[C@H]2C[C@@H](c3ccc(OC)c(OC4CCCC4)c3)CNC2=O)c1.
What is the InChIKey of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one?
The InChIKey is JKPXEYLLLHQYAJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H41NO4/c1-3-4-5-8-16-34-27-13-9-10-22(18-27)17-24-19-25(21-31-30(24)32)23-14-15-28(33-2)29(20-23)35-26-11-6-7-12-26/h9-10,13-15,18,20,24-26H,3-8,11-12,16-17,19,21H2,1-2H3,(H,31,32)/t24-,25+/m0/s1.
What are the key properties of (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one?
(3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one has a molecular weight of 479.66 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hexoxyphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 67540998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).