(4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline

C14H23N3S — CID 67795868

IUPAC(4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCCCN1CC[C@@H]2Cc3[nH]nc(SC)c3C[C@H]2C1
InChIInChI=1S/C14H23N3S/c1-3-5-17-6-4-10-8-13-12(7-11(10)9-17)14(18-2)16-15-13/h10-11H,3-9H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyWANMOPTYENMDEL-MNOVXSKESA-N
MW265.43 g/mol
LogP2.58
Rot. Bonds3

About (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline

(4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (PubChem CID 67795868) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
PubChem CID67795868
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name(4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCCCN1CC[C@@H]2Cc3[nH]nc(SC)c3C[C@H]2C1
InChIInChI=1S/C14H23N3S/c1-3-5-17-6-4-10-8-13-12(7-11(10)9-17)14(18-2)16-15-13/h10-11H,3-9H2,1-2H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyWANMOPTYENMDEL-MNOVXSKESA-N
XLogP2.58
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (CID 67795868) is (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is CCCN1CC[C@@H]2Cc3[nH]nc(SC)c3C[C@H]2C1.
What is the InChIKey of (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is WANMOPTYENMDEL-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23N3S/c1-3-5-17-6-4-10-8-13-12(7-11(10)9-17)14(18-2)16-15-13/h10-11H,3-9H2,1-2H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
(4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 265.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-methylsulfanyl-6-propyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 67795868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).