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

C22H22ClN3O3 — CID 91337312

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(NC2CCCCN2Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-15-5-6-17-16(10-15)18(11-22(27)25-17)24-21-3-1-2-8-26(21)12-14-4-7-19-20(9-14)29-13-28-19/h4-7,9-11,21H,1-3,8,12-13H2,(H2,24,25,27)
InChIKeyRZRGQXZNNDLTNO-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.33
Rot. Bonds4

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

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one (PubChem CID 91337312) 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-2-yl]amino]-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one
PubChem CID91337312
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(NC2CCCCN2Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-15-5-6-17-16(10-15)18(11-22(27)25-17)24-21-3-1-2-8-26(21)12-14-4-7-19-20(9-14)29-13-28-19/h4-7,9-11,21H,1-3,8,12-13H2,(H2,24,25,27)
InChIKeyRZRGQXZNNDLTNO-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one
CID 22348141
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one
CID 22348162
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204704
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(5-chloro-1H-indol-3-yl)ethyl]propanamide
CID 29134314
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile
CID 20817762
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-thiophen-3-ylphenyl)methyl]piperidine-2-carboxamide
CID 134796269
methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate
CID 20817864
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one (CID 91337312) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one is O=c1cc(NC2CCCCN2Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2[nH]1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one?
The InChIKey is RZRGQXZNNDLTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-15-5-6-17-16(10-15)18(11-22(27)25-17)24-21-3-1-2-8-26(21)12-14-4-7-19-20(9-14)29-13-28-19/h4-7,9-11,21H,1-3,8,12-13H2,(H2,24,25,27).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one has a molecular weight of 411.89 g/mol, XLogP of 4.33, 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-2-yl]amino]-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 91337312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).