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

C28H31ClN4O4 — CID 20817763

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one
SMILESCn1c(=O)c(C(=O)N2CCCC2)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C28H31ClN4O4/c1-31-22-6-5-19(29)15-21(22)26(25(27(31)34)28(35)33-10-2-3-11-33)30-20-8-12-32(13-9-20)16-18-4-7-23-24(14-18)37-17-36-23/h4-7,14-15,20,30H,2-3,8-13,16-17H2,1H3
InChIKeySRSOWXVISAPYSC-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.23
Rot. Bonds5

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

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one (PubChem CID 20817763) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one
PubChem CID20817763
Molecular FormulaC28H31ClN4O4
Molecular Weight523.03 g/mol
Exact Mass522.20
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one
SMILESCn1c(=O)c(C(=O)N2CCCC2)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C28H31ClN4O4/c1-31-22-6-5-19(29)15-21(22)26(25(27(31)34)28(35)33-10-2-3-11-33)30-20-8-12-32(13-9-20)16-18-4-7-23-24(14-18)37-17-36-23/h4-7,14-15,20,30H,2-3,8-13,16-17H2,1H3
InChIKeySRSOWXVISAPYSC-UHFFFAOYSA-N
XLogP4.23
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(8-(benzo[d][1,3]dioxol-5-ylmethyl)-8-aza-bicyclo[3.2.1]octan-3-ylamino)-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2(1H)-one
CID 10075375
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
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[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
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-chlorobenzyl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]pentanamide
CID 15989206
N-(4-Chlorophenyl)-2-(7-{[(4-ethylphenyl)amino]methyl}-6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-G]quinolin-5-YL)acetamide
CID 16022957

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one (CID 20817763) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one is Cn1c(=O)c(C(=O)N2CCCC2)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one?
The InChIKey is SRSOWXVISAPYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-31-22-6-5-19(29)15-21(22)26(25(27(31)34)28(35)33-10-2-3-11-33)30-20-8-12-32(13-9-20)16-18-4-7-23-24(14-18)37-17-36-23/h4-7,14-15,20,30H,2-3,8-13,16-17H2,1H3.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one has a molecular weight of 523.03 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2-one is sourced from PubChem (CID 20817763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).