1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide

C23H32N4O2 — CID 44590159

IUPAC1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H32N4O2/c1-17(28)9-5-3-8-12-20(26-23(29)19-13-14-27(2)16-19)22-24-15-21(25-22)18-10-6-4-7-11-18/h4,6-7,10-11,15,19-20H,3,5,8-9,12-14,16H2,1-2H3,(H,24,25)(H,26,29)/t19?,20-/m0/s1
InChIKeyCKKPZQFMWKYLDN-ANYOKISRSA-N
MW396.54 g/mol
LogP3.73
Rot. Bonds10

About 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide

1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide (PubChem CID 44590159) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide
PubChem CID44590159
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C23H32N4O2/c1-17(28)9-5-3-8-12-20(26-23(29)19-13-14-27(2)16-19)22-24-15-21(25-22)18-10-6-4-7-11-18/h4,6-7,10-11,15,19-20H,3,5,8-9,12-14,16H2,1-2H3,(H,24,25)(H,26,29)/t19?,20-/m0/s1
InChIKeyCKKPZQFMWKYLDN-ANYOKISRSA-N
XLogP3.73
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.73
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)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide (CID 44590159) is 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide?
The InChIKey is CKKPZQFMWKYLDN-ANYOKISRSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17(28)9-5-3-8-12-20(26-23(29)19-13-14-27(2)16-19)22-24-15-21(25-22)18-10-6-4-7-11-18/h4,6-7,10-11,15,19-20H,3,5,8-9,12-14,16H2,1-2H3,(H,24,25)(H,26,29)/t19?,20-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide?
1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 44590159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).