4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one

C22H22ClN3O3 — CID 20817761

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-15-2-3-18-17(10-15)19(11-22(27)25-18)24-16-5-7-26(8-6-16)12-14-1-4-20-21(9-14)29-13-28-20/h1-4,9-11,16H,5-8,12-13H2,(H2,24,25,27)
InChIKeySNBBROUTMGTRAU-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.99
Rot. Bonds4

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one (PubChem CID 20817761) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one
PubChem CID20817761
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-15-2-3-18-17(10-15)19(11-22(27)25-18)24-16-5-7-26(8-6-16)12-14-1-4-20-21(9-14)29-13-28-20/h1-4,9-11,16H,5-8,12-13H2,(H2,24,25,27)
InChIKeySNBBROUTMGTRAU-UHFFFAOYSA-N
XLogP3.99
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-1-benzyl-6-chloroquinolin-2(1H)-one
CID 22348140
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-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
Piperidine-1,4-dicarboxylic acid 4-[(benzo[1,3]dioxol-5-ylmethyl)-amide] 1-[(4-chloro-phenyl)-amide]
CID 649589
N-Benzo[1,3]dioxol-5-ylmethyl-N-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-acetamide
CID 652403

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one (CID 20817761) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one is O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2[nH]1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one?
The InChIKey is SNBBROUTMGTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-15-2-3-18-17(10-15)19(11-22(27)25-18)24-16-5-7-26(8-6-16)12-14-1-4-20-21(9-14)29-13-28-20/h1-4,9-11,16H,5-8,12-13H2,(H2,24,25,27).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one has a molecular weight of 411.89 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 20817761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).