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

C28H27ClN4O3 — CID 22348155

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIInChI=1S/C28H27ClN4O3/c29-20-5-6-25-23(14-20)24(15-28(34)33(25)17-22-3-1-2-10-30-22)31-21-8-11-32(12-9-21)16-19-4-7-26-27(13-19)36-18-35-26/h1-7,10,13-15,21,31H,8-9,11-12,16-18H2
InChIKeyXKVMOBBNFSXUMW-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-2-ylmethyl)quinolin-2-one

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one (PubChem CID 22348155) 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-2-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one
PubChem CID22348155
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-2-ylmethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIInChI=1S/C28H27ClN4O3/c29-20-5-6-25-23(14-20)24(15-28(34)33(25)17-22-3-1-2-10-30-22)31-21-8-11-32(12-9-21)16-19-4-7-26-27(13-19)36-18-35-26/h1-7,10,13-15,21,31H,8-9,11-12,16-18H2
InChIKeyXKVMOBBNFSXUMW-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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one (CID 22348155) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-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-2-ylmethyl)quinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one is O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccn1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one?
The InChIKey is XKVMOBBNFSXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c29-20-5-6-25-23(14-20)24(15-28(34)33(25)17-22-3-1-2-10-30-22)31-21-8-11-32(12-9-21)16-19-4-7-26-27(13-19)36-18-35-26/h1-7,10,13-15,21,31H,8-9,11-12,16-18H2.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-ylmethyl)quinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(pyridin-2-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-2-ylmethyl)quinolin-2-one is sourced from PubChem (CID 22348155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).