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

C22H22ClN3O3 — CID 22348141

IUPAC4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(N(Cc2ccc3c(c2)OCO3)C2CCNCC2)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-15-2-3-18-17(10-15)19(11-22(27)25-18)26(16-5-7-24-8-6-16)12-14-1-4-20-21(9-14)29-13-28-20/h1-4,9-11,16,24H,5-8,12-13H2,(H,25,27)
InChIKeyVVXHHPSHNFONSH-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.67
Rot. Bonds4

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

4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one (PubChem CID 22348141) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one
PubChem CID22348141
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one
SMILESO=c1cc(N(Cc2ccc3c(c2)OCO3)C2CCNCC2)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H22ClN3O3/c23-15-2-3-18-17(10-15)19(11-22(27)25-18)26(16-5-7-24-8-6-16)12-14-1-4-20-21(9-14)29-13-28-20/h1-4,9-11,16,24H,5-8,12-13H2,(H,25,27)
InChIKeyVVXHHPSHNFONSH-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
CID 22348263
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one
CID 91337312
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204704
6-chloro-4-[naphthalen-2-ylmethyl(piperidin-4-yl)amino]-1-(pyridin-3-ylmethyl)quinolin-2-one
CID 22348215
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-N-methylazetidin-3-amine
CID 66188232
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-cyclopropylbenzamide
CID 42724637
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichloro-N-methylbenzamide
CID 51190259
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459218
N-(5-chloro-1H-indazol-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 177233091

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one (CID 22348141) is 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one is O=c1cc(N(Cc2ccc3c(c2)OCO3)C2CCNCC2)c2cc(Cl)ccc2[nH]1.
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one?
The InChIKey is VVXHHPSHNFONSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-15-2-3-18-17(10-15)19(11-22(27)25-18)26(16-5-7-24-8-6-16)12-14-1-4-20-21(9-14)29-13-28-20/h1-4,9-11,16,24H,5-8,12-13H2,(H,25,27).
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one?
4-[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 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-ylmethyl(piperidin-4-yl)amino]-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 22348141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).