[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone

C20H29N3OS — CID 25489193

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(CC(C)C)c2sc(C(=O)N3CC[C@@H]4CCCC[C@@H]4C3)cc12
InChIInChI=1S/C20H29N3OS/c1-13(2)11-23-20-17(14(3)21-23)10-18(25-20)19(24)22-9-8-15-6-4-5-7-16(15)12-22/h10,13,15-16H,4-9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyAXKZCKAWEGGPAK-JKSUJKDBSA-N
MW359.54 g/mol
LogP4.71
Rot. Bonds3

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 25489193) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID25489193
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCc1nn(CC(C)C)c2sc(C(=O)N3CC[C@@H]4CCCC[C@@H]4C3)cc12
InChIInChI=1S/C20H29N3OS/c1-13(2)11-23-20-17(14(3)21-23)10-18(25-20)19(24)22-9-8-15-6-4-5-7-16(15)12-22/h10,13,15-16H,4-9,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyAXKZCKAWEGGPAK-JKSUJKDBSA-N
XLogP4.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone with MolForge

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Related Compounds

[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 24658596
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 40986611
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
CID 61103279
(3-aminopiperidin-1-yl)-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 119380770
[(3R)-3-aminopyrrolidin-1-yl]-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119412023
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416107
3-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1-(2-methylpropyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 24586631
(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-(4-methylpiperidin-1-yl)methanone
CID 51305036
azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
N-[1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 112822529

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 25489193) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone is Cc1nn(CC(C)C)c2sc(C(=O)N3CC[C@@H]4CCCC[C@@H]4C3)cc12.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is AXKZCKAWEGGPAK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-13(2)11-23-20-17(14(3)21-23)10-18(25-20)19(24)22-9-8-15-6-4-5-7-16(15)12-22/h10,13,15-16H,4-9,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 359.54 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-methyl-1-(2-methylpropyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 25489193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).