4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one

C29H28ClN3O3 — CID 22348140

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C29H28ClN3O3/c30-22-7-8-26-24(15-22)25(16-29(34)33(26)18-20-4-2-1-3-5-20)31-23-10-12-32(13-11-23)17-21-6-9-27-28(14-21)36-19-35-27/h1-9,14-16,23,31H,10-13,17-19H2
InChIKeyJFKJLEGVSYQSFA-UHFFFAOYSA-N
MW502.01 g/mol
LogP5.51
Rot. Bonds6

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one (PubChem CID 22348140) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one
PubChem CID22348140
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C29H28ClN3O3/c30-22-7-8-26-24(15-22)25(16-29(34)33(26)18-20-4-2-1-3-5-20)31-23-10-12-32(13-11-23)17-21-6-9-27-28(14-21)36-19-35-27/h1-9,14-16,23,31H,10-13,17-19H2
InChIKeyJFKJLEGVSYQSFA-UHFFFAOYSA-N
XLogP5.51
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one with MolForge

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Related Compounds

4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2(1H)-one
CID 9983233
3-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-benzylpiperidin-4-YL)-1-(3-chloro-4-fluorophenyl)urea
CID 16020894
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloroquinolin-2(1H)-one
CID 20817761
4-(1-(Benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonitrile
CID 20817762
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2(1H)-one
CID 20817763
Methyl 4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 20817864
4-(1-Benzo[1,3]dioxol-5-ylmethylpiperidin-4-ylamino)-6-chloro-1-pyridin-4-ylmethyl-1H-quinolin-2-One
CID 22348022
4-(1-(Benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-2-oxo-1,2-dihydroquinoline-3-carbonitrile
CID 22348066
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-(difluoromethoxy)-1-methylquinolin-2(1H)-one
CID 22348219
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-methoxy-1-methylquinolin-2(1H)-one
CID 22348261
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-{1-[(4-chlorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}propanamide
CID 15989331
Piperidine-1,4-dicarboxylic acid 4-[(benzo[1,3]dioxol-5-ylmethyl)-amide] 1-[(4-chloro-phenyl)-amide]
CID 649589

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one (CID 22348140) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one is O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one?
The InChIKey is JFKJLEGVSYQSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c30-22-7-8-26-24(15-22)25(16-29(34)33(26)18-20-4-2-1-3-5-20)31-23-10-12-32(13-11-23)17-21-6-9-27-28(14-21)36-19-35-27/h1-9,14-16,23,31H,10-13,17-19H2.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one has a molecular weight of 502.01 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-1-benzyl-6-chloroquinolin-2-one is sourced from PubChem (CID 22348140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).