(4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline

C12H19N3 — CID 67793779

IUPAC(4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline
SMILESCc1[nH]nc2c1C[C@H]1CN(C)CC[C@@H]1C2
InChIInChI=1S/C12H19N3/c1-8-11-5-10-7-15(2)4-3-9(10)6-12(11)14-13-8/h9-10H,3-7H2,1-2H3,(H,13,14)/t9-,10+/m1/s1
InChIKeySLXQYLJODFDCML-ZJUUUORDSA-N
MW205.30 g/mol
LogP1.38
Rot. Bonds

About (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline

(4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline (PubChem CID 67793779) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline
PubChem CID67793779
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name(4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline
SMILESCc1[nH]nc2c1C[C@H]1CN(C)CC[C@@H]1C2
InChIInChI=1S/C12H19N3/c1-8-11-5-10-7-15(2)4-3-9(10)6-12(11)14-13-8/h9-10H,3-7H2,1-2H3,(H,13,14)/t9-,10+/m1/s1
InChIKeySLXQYLJODFDCML-ZJUUUORDSA-N
XLogP1.38
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline?
The IUPAC name of (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline (CID 67793779) is (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline.
What is the SMILES notation for (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline?
The canonical SMILES for (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline is Cc1[nH]nc2c1C[C@H]1CN(C)CC[C@@H]1C2.
What is the InChIKey of (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline?
The InChIKey is SLXQYLJODFDCML-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19N3/c1-8-11-5-10-7-15(2)4-3-9(10)6-12(11)14-13-8/h9-10H,3-7H2,1-2H3,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline?
(4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline has a molecular weight of 205.30 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3,6-dimethyl-2,4,4a,5,7,8,8a,9-octahydropyrazolo[3,4-g]isoquinoline is sourced from PubChem (CID 67793779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).