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

C26H26ClN5O3 — CID 22348162

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1cnc[nH]1
InChIInChI=1S/C26H26ClN5O3/c27-18-2-3-23-21(10-18)22(11-26(33)32(23)14-20-12-28-15-29-20)30-19-5-7-31(8-6-19)13-17-1-4-24-25(9-17)35-16-34-24/h1-4,9-12,15,19,30H,5-8,13-14,16H2,(H,28,29)
InChIKeyPALOXORGLFOBEL-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.23
Rot. Bonds6

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

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one (PubChem CID 22348162) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one
PubChem CID22348162
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one
SMILESO=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1cnc[nH]1
InChIInChI=1S/C26H26ClN5O3/c27-18-2-3-23-21(10-18)22(11-26(33)32(23)14-20-12-28-15-29-20)30-19-5-7-31(8-6-19)13-17-1-4-24-25(9-17)35-16-34-24/h1-4,9-12,15,19,30H,5-8,13-14,16H2,(H,28,29)
InChIKeyPALOXORGLFOBEL-UHFFFAOYSA-N
XLogP4.23
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile
CID 20817762
methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate
CID 20817864
6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 11612098
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one
CID 91337312
6-chloro-4-[[1-[(3,4-dihydroxyphenyl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 87096405
6-chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azepan-4-yl]amino]chromen-2-one
CID 142842590
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine
CID 54048265
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 51829857
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
CID 89055931
CID 89055931

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one (CID 22348162) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one is O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1cnc[nH]1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one?
The InChIKey is PALOXORGLFOBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c27-18-2-3-23-21(10-18)22(11-26(33)32(23)14-20-12-28-15-29-20)30-19-5-7-31(8-6-19)13-17-1-4-24-25(9-17)35-16-34-24/h1-4,9-12,15,19,30H,5-8,13-14,16H2,(H,28,29).
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one has a molecular weight of 491.98 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 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-(1H-imidazol-5-ylmethyl)quinolin-2-one is sourced from PubChem (CID 22348162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).