1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone

C24H34N2O4 — CID 171143517

IUPAC1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(COc2ccccc2)C(C2CCN(C(=O)C3CCOCC3)CC2)C1
InChIInChI=1S/C24H34N2O4/c1-18(27)26-15-21(17-30-22-5-3-2-4-6-22)23(16-26)19-7-11-25(12-8-19)24(28)20-9-13-29-14-10-20/h2-6,19-21,23H,7-17H2,1H3
InChIKeyOSMXQOADRJSPQU-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.83
Rot. Bonds5

About 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone

1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 171143517) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID171143517
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(COc2ccccc2)C(C2CCN(C(=O)C3CCOCC3)CC2)C1
InChIInChI=1S/C24H34N2O4/c1-18(27)26-15-21(17-30-22-5-3-2-4-6-22)23(16-26)19-7-11-25(12-8-19)24(28)20-9-13-29-14-10-20/h2-6,19-21,23H,7-17H2,1H3
InChIKeyOSMXQOADRJSPQU-UHFFFAOYSA-N
XLogP2.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone 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

1-[4-[1-benzoyl-4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 171143563
1-[3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone
CID 171143518
1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110124552
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124947252
oxan-4-yl-[(6R)-6-phenoxy-1,4-oxazepan-4-yl]methanone
CID 75411596
1-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone
CID 55630806
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 166291080
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone (CID 171143517) is 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CC(COc2ccccc2)C(C2CCN(C(=O)C3CCOCC3)CC2)C1.
What is the InChIKey of 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OSMXQOADRJSPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-18(27)26-15-21(17-30-22-5-3-2-4-6-22)23(16-26)19-7-11-25(12-8-19)24(28)20-9-13-29-14-10-20/h2-6,19-21,23H,7-17H2,1H3.
What are the key properties of 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone?
1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 414.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(oxane-4-carbonyl)piperidin-4-yl]-4-(phenoxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171143517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).