3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

C26H39N3O3 — CID 110261956

IUPAC3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCC1(C2CCN(C(=O)CN3CCOCC3)CC2)CCCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C26H39N3O3/c1-26(12-5-6-13-29(25(26)31)14-9-22-7-3-2-4-8-22)23-10-15-28(16-11-23)24(30)21-27-17-19-32-20-18-27/h2-4,7-8,23H,5-6,9-21H2,1H3
InChIKeyIVAAOXODNUNPTI-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.82
Rot. Bonds6

About 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one

3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (PubChem CID 110261956) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.

Molecular Properties

Compound Name3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
PubChem CID110261956
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
SMILESCC1(C2CCN(C(=O)CN3CCOCC3)CC2)CCCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C26H39N3O3/c1-26(12-5-6-13-29(25(26)31)14-9-22-7-3-2-4-8-22)23-10-15-28(16-11-23)24(30)21-27-17-19-32-20-18-27/h2-4,7-8,23H,5-6,9-21H2,1H3
InChIKeyIVAAOXODNUNPTI-UHFFFAOYSA-N
XLogP2.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
CID 110261979
1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 110261947
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631297
(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 92631337
3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 110261891
1,3-dimethyl-3-[1-(2-phenylethyl)piperidin-4-yl]azepan-2-one
CID 110261989
(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
CID 95832138
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
1-morpholin-4-yl-2-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 47014088
(5S)-5-methyl-3-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 40803564
(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one
CID 95832139
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 97110715

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The IUPAC name of 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one (CID 110261956) is 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one.
What is the SMILES notation for 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The canonical SMILES for 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is CC1(C2CCN(C(=O)CN3CCOCC3)CC2)CCCCN(CCc2ccccc2)C1=O.
What is the InChIKey of 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
The InChIKey is IVAAOXODNUNPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-26(12-5-6-13-29(25(26)31)14-9-22-7-3-2-4-8-22)23-10-15-28(16-11-23)24(30)21-27-17-19-32-20-18-27/h2-4,7-8,23H,5-6,9-21H2,1H3.
What are the key properties of 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one?
3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one has a molecular weight of 441.62 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one is sourced from PubChem (CID 110261956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).