1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide

C31H42N4O2 — CID 44589746

IUPAC1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide
SMILESCCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H42N4O2/c1-3-4-12-27(36)13-6-5-7-14-28(34-31(37)24-17-19-35(2)20-18-24)30-32-22-29(33-30)26-16-15-23-10-8-9-11-25(23)21-26/h8-11,15-16,21-22,24,28H,3-7,12-14,17-20H2,1-2H3,(H,32,33)(H,34,37)/t28-/m0/s1
InChIKeyVVOQENFAZBJUSR-NDEPHWFRSA-N
MW502.70 g/mol
LogP6.44
Rot. Bonds13

About 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide

1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide (PubChem CID 44589746) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide
PubChem CID44589746
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide
SMILESCCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H42N4O2/c1-3-4-12-27(36)13-6-5-7-14-28(34-31(37)24-17-19-35(2)20-18-24)30-32-22-29(33-30)26-16-15-23-10-8-9-11-25(23)21-26/h8-11,15-16,21-22,24,28H,3-7,12-14,17-20H2,1-2H3,(H,32,33)(H,34,37)/t28-/m0/s1
InChIKeyVVOQENFAZBJUSR-NDEPHWFRSA-N
XLogP6.44
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide (CID 44589746) is 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide is CCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide?
The InChIKey is VVOQENFAZBJUSR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-3-4-12-27(36)13-6-5-7-14-28(34-31(37)24-17-19-35(2)20-18-24)30-32-22-29(33-30)26-16-15-23-10-8-9-11-25(23)21-26/h8-11,15-16,21-22,24,28H,3-7,12-14,17-20H2,1-2H3,(H,32,33)(H,34,37)/t28-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide?
1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 6.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoundecyl]piperidine-4-carboxamide is sourced from PubChem (CID 44589746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).