N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide

C24H18ClN3O3 — CID 22334443

IUPACN-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)cc1Cl
InChIInChI=1S/C24H18ClN3O3/c1-14-6-7-15(10-20(14)25)27-23-18-5-3-2-4-17(18)19(12-26-23)24(29)28-16-8-9-21-22(11-16)31-13-30-21/h2-12H,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyBMDFZCLUAUUHSL-UHFFFAOYSA-N
MW431.88 g/mol
LogP5.92
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide (PubChem CID 22334443) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide
PubChem CID22334443
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide
SMILESCc1ccc(Nc2ncc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)cc1Cl
InChIInChI=1S/C24H18ClN3O3/c1-14-6-7-15(10-20(14)25)27-23-18-5-3-2-4-17(18)19(12-26-23)24(29)28-16-8-9-21-22(11-16)31-13-30-21/h2-12H,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyBMDFZCLUAUUHSL-UHFFFAOYSA-N
XLogP5.92
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-1-N-cyclohexylisoquinoline-1,4-dicarboxamide
CID 15995078
1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
CID 92653125
1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide
CID 22334402
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 109157436
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone
CID 22334347
[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 22334363
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2-chlorobenzamide
CID 113050240
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
5-chloro-N-(3-chloro-4-methylphenyl)naphthalene-1-carboxamide
CID 17102027

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide (CID 22334443) is N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide is Cc1ccc(Nc2ncc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide?
The InChIKey is BMDFZCLUAUUHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c1-14-6-7-15(10-20(14)25)27-23-18-5-3-2-4-17(18)19(12-26-23)24(29)28-16-8-9-21-22(11-16)31-13-30-21/h2-12H,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide is sourced from PubChem (CID 22334443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).