3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone

C21H23N3O3 — CID 67361658

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCCC3CCCC=C32)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O3/c1-23-20(15-8-9-18-19(11-15)27-13-26-18)16(12-22-23)21(25)24-10-4-6-14-5-2-3-7-17(14)24/h7-9,11-12,14H,2-6,10,13H2,1H3
InChIKeyKKIJPHGQDVRUOC-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.74
Rot. Bonds2

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone (PubChem CID 67361658) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone
PubChem CID67361658
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)N2CCCC3CCCC=C32)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O3/c1-23-20(15-8-9-18-19(11-15)27-13-26-18)16(12-22-23)21(25)24-10-4-6-14-5-2-3-7-17(14)24/h7-9,11-12,14H,2-6,10,13H2,1H3
InChIKeyKKIJPHGQDVRUOC-UHFFFAOYSA-N
XLogP3.74
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
CID 67360999
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
CID 67362626
2-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-chlorobenzamide
CID 68835701
[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110336870
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 121068944
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-amino-4-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 58724533
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121068958
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone
CID 58724634
5-[(3R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 129325534
1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121068948
1-(1,3-benzodioxol-5-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 71942472

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone (CID 67361658) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone is Cn1ncc(C(=O)N2CCCC3CCCC=C32)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is KKIJPHGQDVRUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-23-20(15-8-9-18-19(11-15)27-13-26-18)16(12-22-23)21(25)24-10-4-6-14-5-2-3-7-17(14)24/h7-9,11-12,14H,2-6,10,13H2,1H3.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 365.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 67361658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).