3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one

C24H28N2O3 — CID 70098234

IUPAC3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2CC1CN1CCC(CCc2cccc3c2OCO3)CC1
InChIInChI=1S/C24H28N2O3/c27-24-20(14-19-4-1-2-6-21(19)25-24)15-26-12-10-17(11-13-26)8-9-18-5-3-7-22-23(18)29-16-28-22/h1-7,17,20H,8-16H2,(H,25,27)
InChIKeyMVQUPTBUFRCUJX-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.87
Rot. Bonds5

About 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one

3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 70098234) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID70098234
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2CC1CN1CCC(CCc2cccc3c2OCO3)CC1
InChIInChI=1S/C24H28N2O3/c27-24-20(14-19-4-1-2-6-21(19)25-24)15-26-12-10-17(11-13-26)8-9-18-5-3-7-22-23(18)29-16-28-22/h1-7,17,20H,8-16H2,(H,25,27)
InChIKeyMVQUPTBUFRCUJX-UHFFFAOYSA-N
XLogP3.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 70098234) is 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2ccccc2CC1CN1CCC(CCc2cccc3c2OCO3)CC1.
What is the InChIKey of 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MVQUPTBUFRCUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-24-20(14-19-4-1-2-6-21(19)25-24)15-26-12-10-17(11-13-26)8-9-18-5-3-7-22-23(18)29-16-28-22/h1-7,17,20H,8-16H2,(H,25,27).
What are the key properties of 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 392.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1,3-benzodioxol-4-yl)ethyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 70098234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).