4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one

C24H24N2O4 — CID 72858795

IUPAC4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1
InChIInChI=1S/C24H24N2O4/c1-24(13-16-7-8-20-21(11-16)30-15-29-20)9-4-10-26(14-24)23(28)18-12-22(27)25-19-6-3-2-5-17(18)19/h2-3,5-8,11-12H,4,9-10,13-15H2,1H3,(H,25,27)
InChIKeyWWCYHWFNGWNBMS-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.74
Rot. Bonds3

About 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one

4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 72858795) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
PubChem CID72858795
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
SMILESCC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1
InChIInChI=1S/C24H24N2O4/c1-24(13-16-7-8-20-21(11-16)30-15-29-20)9-4-10-26(14-24)23(28)18-12-22(27)25-19-6-3-2-5-17(18)19/h2-3,5-8,11-12H,4,9-10,13-15H2,1H3,(H,25,27)
InChIKeyWWCYHWFNGWNBMS-UHFFFAOYSA-N
XLogP3.74
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 97142426
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 97280305
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 72856102
[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 97271507
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one (CID 72858795) is 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one is CC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is WWCYHWFNGWNBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-24(13-16-7-8-20-21(11-16)30-15-29-20)9-4-10-26(14-24)23(28)18-12-22(27)25-19-6-3-2-5-17(18)19/h2-3,5-8,11-12H,4,9-10,13-15H2,1H3,(H,25,27).
What are the key properties of 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one?
4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 404.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 72858795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).