[1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C32H43NO5 — CID 15380468

IUPAC[1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCc1ccc(OC)cc1
InChIInChI=1S/C32H43NO5/c1-5-32(2,3)29(34)30(35)33-23-10-9-16-28(33)31(36)38-27(15-11-14-24-12-7-6-8-13-24)22-19-25-17-20-26(37-4)21-18-25/h6-8,12-13,17-18,20-21,27-28H,5,9-11,14-16,19,22-23H2,1-4H3
InChIKeyXEGSHDSXEIFRLI-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.95
Rot. Bonds13

About [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 15380468) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID15380468
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name[1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCc1ccc(OC)cc1
InChIInChI=1S/C32H43NO5/c1-5-32(2,3)29(34)30(35)33-23-10-9-16-28(33)31(36)38-27(15-11-14-24-12-7-6-8-13-24)22-19-25-17-20-26(37-4)21-18-25/h6-8,12-13,17-18,20-21,27-28H,5,9-11,14-16,19,22-23H2,1-4H3
InChIKeyXEGSHDSXEIFRLI-UHFFFAOYSA-N
XLogP5.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 445644
{3-[(1r)-3-(3,4-Dimethoxyphenyl)-1-({[(2s)-1-(3,3-Dimethyl-2-Oxopentanoyl)piperidin-2-Yl]carbonyl}oxy)propyl]phenoxy}acetic Acid
CID 10371065
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380476
1,3-Diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338317
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 44365490
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-ethyl-2-(4-methoxy-phenyl)-4-phenyl-butyl ester
CID 44365587
3-(4-Isopropoxyphenyl)-4-methyl-1-morpholinopentan-1-one
CID 3365865
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-(3,4,5-trimethoxy-phenyl)-propyl ester
CID 9934108
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380467
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-(2,5-dimethoxy-phenyl)-propyl ester
CID 15380469
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380472
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 57521461

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 15380468) is [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCc1ccc(OC)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is XEGSHDSXEIFRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-5-32(2,3)29(34)30(35)33-23-10-9-16-28(33)31(36)38-27(15-11-14-24-12-7-6-8-13-24)22-19-25-17-20-26(37-4)21-18-25/h6-8,12-13,17-18,20-21,27-28H,5,9-11,14-16,19,22-23H2,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 521.70 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-6-phenylhexan-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).