4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile

C24H23ClN4O3 — CID 20817762

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN4O3/c1-28-20-4-3-16(25)11-18(20)23(19(12-26)24(28)30)27-17-6-8-29(9-7-17)13-15-2-5-21-22(10-15)32-14-31-21/h2-5,10-11,17,27H,6-9,13-14H2,1H3
InChIKeyDKMBEYUSXSCEOR-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.87
Rot. Bonds4

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile (PubChem CID 20817762) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile
PubChem CID20817762
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESCn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H23ClN4O3/c1-28-20-4-3-16(25)11-18(20)23(19(12-26)24(28)30)27-17-6-8-29(9-7-17)13-15-2-5-21-22(10-15)32-14-31-21/h2-5,10-11,17,27H,6-9,13-14H2,1H3
InChIKeyDKMBEYUSXSCEOR-UHFFFAOYSA-N
XLogP3.87
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile with MolForge

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Related Compounds

methyl 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carboxylate
CID 20817864
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-(1H-imidazol-5-ylmethyl)quinolin-2-one
CID 22348162
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
6-chloro-4-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]amino]chromen-2-one
CID 11612098
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
CID 69214026
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]amino]-6-chloro-1H-quinolin-2-one
CID 91337312
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 11974129
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
CID 11583049
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile (CID 20817762) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile is Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile?
The InChIKey is DKMBEYUSXSCEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-28-20-4-3-16(25)11-18(20)23(19(12-26)24(28)30)27-17-6-8-29(9-7-17)13-15-2-5-21-22(10-15)32-14-31-21/h2-5,10-11,17,27H,6-9,13-14H2,1H3.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1-methyl-2-oxoquinoline-3-carbonitrile has a molecular weight of 450.93 g/mol, XLogP of 3.87, 4 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-methyl-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 20817762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).