6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide

C22H33N5O — CID 95197886

IUPAC6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
SMILESCC(C)c1nccn1CCCNC(=O)c1ccc(N2CCC[C@H](C)CC2)nc1
InChIInChI=1S/C22H33N5O/c1-17(2)21-23-11-15-27(21)13-5-10-24-22(28)19-7-8-20(25-16-19)26-12-4-6-18(3)9-14-26/h7-8,11,15-18H,4-6,9-10,12-14H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyRBZYUNCKPFCUEE-SFHVURJKSA-N
MW383.54 g/mol
LogP3.85
Rot. Bonds7

About 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide

6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide (PubChem CID 95197886) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
PubChem CID95197886
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
SMILESCC(C)c1nccn1CCCNC(=O)c1ccc(N2CCC[C@H](C)CC2)nc1
InChIInChI=1S/C22H33N5O/c1-17(2)21-23-11-15-27(21)13-5-10-24-22(28)19-7-8-20(25-16-19)26-12-4-6-18(3)9-14-26/h7-8,11,15-18H,4-6,9-10,12-14H2,1-3H3,(H,24,28)/t18-/m0/s1
InChIKeyRBZYUNCKPFCUEE-SFHVURJKSA-N
XLogP3.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-piperidin-1-yl-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56739026
6-(4-methyl-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 42518469
6-[(2R)-2-methylpyrrolidin-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 95200014
6-(4,4-dimethylpiperidin-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56749613
6-(3-methylpiperazin-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56755506
6-(5-oxo-1,4-diazepan-1-yl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56758064
N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-6-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 56868319
6-(2,5-dimethylphenyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56754487
6-(3-ethylphenyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide
CID 56758963
N-[2-(methylamino)propyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 120827370
N-(3-hydroxybutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111433799
N-[(1-hydroxycyclopentyl)methyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 111332971

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide (CID 95197886) is 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide is CC(C)c1nccn1CCCNC(=O)c1ccc(N2CCC[C@H](C)CC2)nc1.
What is the InChIKey of 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
The InChIKey is RBZYUNCKPFCUEE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N5O/c1-17(2)21-23-11-15-27(21)13-5-10-24-22(28)19-7-8-20(25-16-19)26-12-4-6-18(3)9-14-26/h7-8,11,15-18H,4-6,9-10,12-14H2,1-3H3,(H,24,28)/t18-/m0/s1.
What are the key properties of 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide?
6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide has a molecular weight of 383.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-4-methylazepan-1-yl]-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 95197886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).