3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one

C28H37N3O3 — CID 45197914

IUPAC3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one
SMILESCC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N3CCCC(c4ccccc4)CC3)c2=O)CC1
InChIInChI=1S/C28H37N3O3/c1-20(2)31-18-24(26(32)25(19-31)28(34)30-15-11-21(3)12-16-30)27(33)29-14-7-10-23(13-17-29)22-8-5-4-6-9-22/h4-6,8-9,18-21,23H,7,10-17H2,1-3H3
InChIKeyZLLVUVLLAPQOET-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.71
Rot. Bonds4

About 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one

3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one (PubChem CID 45197914) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one.

Molecular Properties

Compound Name3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one
PubChem CID45197914
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one
SMILESCC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N3CCCC(c4ccccc4)CC3)c2=O)CC1
InChIInChI=1S/C28H37N3O3/c1-20(2)31-18-24(26(32)25(19-31)28(34)30-15-11-21(3)12-16-30)27(33)29-14-7-10-23(13-17-29)22-8-5-4-6-9-22/h4-6,8-9,18-21,23H,7,10-17H2,1-3H3
InChIKeyZLLVUVLLAPQOET-UHFFFAOYSA-N
XLogP4.71
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-3-(4-phenylpiperidine-1-carbonyl)-5-(pyrrolidine-1-carbonyl)pyridin-4-one
CID 42458784
6-methyl-5-(4-phenylazepane-1-carbonyl)-1H-pyridin-2-one
CID 154863854
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 118756138
1-butan-2-yl-N-(furan-2-ylmethyl)-4-oxo-5-(4-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 45238070
4-oxo-1-propan-2-yl-5-(3-pyridin-2-ylazetidine-1-carbonyl)pyridine-3-carboxylic acid
CID 119061488
(2,5-dimethylthiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660786
[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 99609284
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
6-methyl-3-(4-phenylpiperidine-1-carbonyl)-1H-pyridin-2-one
CID 86768751
(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride
CID 119770865
[3-(2-methylpropyl)-1,2-oxazol-5-yl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 97147383
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one?
The IUPAC name of 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one (CID 45197914) is 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one.
What is the SMILES notation for 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one?
The canonical SMILES for 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one is CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)N3CCCC(c4ccccc4)CC3)c2=O)CC1.
What is the InChIKey of 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one?
The InChIKey is ZLLVUVLLAPQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-20(2)31-18-24(26(32)25(19-31)28(34)30-15-11-21(3)12-16-30)27(33)29-14-7-10-23(13-17-29)22-8-5-4-6-9-22/h4-6,8-9,18-21,23H,7,10-17H2,1-3H3.
What are the key properties of 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one?
3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one has a molecular weight of 463.62 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidine-1-carbonyl)-5-(4-phenylazepane-1-carbonyl)-1-propan-2-ylpyridin-4-one is sourced from PubChem (CID 45197914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).