3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

C26H36N4O2 — CID 110261900

IUPAC3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCc1nccn1CCC(=O)N1CCC(C2CCCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C26H36N4O2/c1-21-27-14-20-28(21)19-13-25(31)29-17-11-23(12-18-29)24-9-5-6-15-30(26(24)32)16-10-22-7-3-2-4-8-22/h2-4,7-8,14,20,23-24H,5-6,9-13,15-19H2,1H3
InChIKeyAHQADCCQTYWMGN-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.69
Rot. Bonds7

About 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (PubChem CID 110261900) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.

Molecular Properties

Compound Name3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
PubChem CID110261900
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCc1nccn1CCC(=O)N1CCC(C2CCCCN(CCc3ccccc3)C2=O)CC1
InChIInChI=1S/C26H36N4O2/c1-21-27-14-20-28(21)19-13-25(31)29-17-11-23(12-18-29)24-9-5-6-15-30(26(24)32)16-10-22-7-3-2-4-8-22/h2-4,7-8,14,20,23-24H,5-6,9-13,15-19H2,1H3
InChIKeyAHQADCCQTYWMGN-UHFFFAOYSA-N
XLogP3.69
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one with MolForge

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Related Compounds

3-(2-methylimidazol-1-yl)-1-[4-[(2S)-1-methylpiperidin-2-yl]piperidin-1-yl]propan-1-one
CID 92632378
(3S)-3-[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631310
(3R)-3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenylethyl)azepan-2-one
CID 92631748
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
CID 124953467
N-[4-[[4-[(3S)-2-oxo-1-(2-phenylethyl)azepan-3-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 95832143
3-(2-methylimidazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 45225213
1-(4-benzylpiperazin-1-yl)-3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]propan-1-one
CID 45184157
(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one
CID 92631686
3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261906
3-(2-methylimidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
CID 70709835
(3R)-1-benzyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 92631303
9-[3-(2-methylimidazol-1-yl)propanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72842590

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The IUPAC name of 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (CID 110261900) is 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.
What is the SMILES notation for 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The canonical SMILES for 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is Cc1nccn1CCC(=O)N1CCC(C2CCCCN(CCc3ccccc3)C2=O)CC1.
What is the InChIKey of 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The InChIKey is AHQADCCQTYWMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-21-27-14-20-28(21)19-13-25(31)29-17-11-23(12-18-29)24-9-5-6-15-30(26(24)32)16-10-22-7-3-2-4-8-22/h2-4,7-8,14,20,23-24H,5-6,9-13,15-19H2,1H3.
What are the key properties of 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one has a molecular weight of 436.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is sourced from PubChem (CID 110261900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).