3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one

C23H25NO5 — CID 26325134

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H25NO5/c1-27-19-7-3-2-6-18(19)23(26)17-5-4-12-24(14-17)22(25)11-9-16-8-10-20-21(13-16)29-15-28-20/h2-3,6-8,10,13,17H,4-5,9,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyIEKPAEZKLJATQM-KRWDZBQOSA-N
MW395.46 g/mol
LogP3.48
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 26325134) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
PubChem CID26325134
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccccc1C(=O)[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H25NO5/c1-27-19-7-3-2-6-18(19)23(26)17-5-4-12-24(14-17)22(25)11-9-16-8-10-20-21(13-16)29-15-28-20/h2-3,6-8,10,13,17H,4-5,9,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyIEKPAEZKLJATQM-KRWDZBQOSA-N
XLogP3.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[3-(2-methoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45168811
(3R)-N-(1,3-benzodioxol-5-yl)-3-(2-methoxybenzoyl)piperidine-1-carboxamide
CID 42567311
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95711262
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 25380855
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 46086708
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42564843
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
methyl 4-[(3R)-3-(1,3-benzodioxole-5-carbonyl)piperidin-1-yl]-4-oxobutanoate
CID 42193338
3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
CID 45167786

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one (CID 26325134) is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one is COc1ccccc1C(=O)[C@H]1CCCN(C(=O)CCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is IEKPAEZKLJATQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-19-7-3-2-6-18(19)23(26)17-5-4-12-24(14-17)22(25)11-9-16-8-10-20-21(13-16)29-15-28-20/h2-3,6-8,10,13,17H,4-5,9,11-12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 395.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 26325134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).