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

C28H27ClN4O3 — CID 22348022

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccncc1
InChIInChI=1S/C28H27ClN4O3/c29-21-2-3-25-23(14-21)24(15-28(34)33(25)17-19-5-9-30-10-6-19)31-22-7-11-32(12-8-22)16-20-1-4-26-27(13-20)36-18-35-26/h1-6,9-10,13-15,22,31H,7-8,11-12,16-18H2
InChIKeyRMXXLBXAQDDMHW-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.90
Rot. Bonds6

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

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one (PubChem CID 22348022) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one
PubChem CID22348022
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccncc1
InChIInChI=1S/C28H27ClN4O3/c29-21-2-3-25-23(14-21)24(15-28(34)33(25)17-19-5-9-30-10-6-19)31-22-7-11-32(12-8-22)16-20-1-4-26-27(13-20)36-18-35-26/h1-6,9-10,13-15,22,31H,7-8,11-12,16-18H2
InChIKeyRMXXLBXAQDDMHW-UHFFFAOYSA-N
XLogP4.90
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.90
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-(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-(pyridin-2-ylmethyl)quinolin-2(1H)-one
CID 22348155
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 3241850
N-[2-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]carbamoyl]-4-chlorophenyl]pyridine-2-carboxamide
CID 44403454
2-(1,3-Benzodioxol-5-ylmethyl)-1-{[(4-chlorophenyl)amino]carbonyl}-3-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrazin-5-ium
CID 16194132
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-2,5-dichloro-nicotinamide
CID 44403473
2-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-chloroanilino)carbonyl]-3-oxo-1H,2H,3H,4H-pyrido[1,2-A]pyrazin-5-ium
CID 16194133
1-(1,3-Benzodioxol-5-ylmethyl)-3-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 172433347
1-(1,3-Benzodioxol-5-ylmethyl)-3-[(2,6-dichlorophenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 172435548
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetamide
CID 11942994
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-1-(pyridin-4-YL)piperidine-4-carboxamide
CID 46384705

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one (CID 22348022) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one is O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccncc1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one?
The InChIKey is RMXXLBXAQDDMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c29-21-2-3-25-23(14-21)24(15-28(34)33(25)17-19-5-9-30-10-6-19)31-22-7-11-32(12-8-22)16-20-1-4-26-27(13-20)36-18-35-26/h1-6,9-10,13-15,22,31H,7-8,11-12,16-18H2.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-4-ylmethyl)quinolin-2-one has a molecular weight of 503.00 g/mol, XLogP of 4.90, 6 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-(pyridin-4-ylmethyl)quinolin-2-one is sourced from PubChem (CID 22348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).