(4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline

C15H25N3 — CID 67795889

IUPAC(4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCN1CC[C@@H]2Cc3[nH]nc(C(C)(C)C)c3C[C@H]2C1
InChIInChI=1S/C15H25N3/c1-15(2,3)14-12-7-11-9-18(4)6-5-10(11)8-13(12)16-17-14/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyQYKAMEXCPVLZKF-MNOVXSKESA-N
MW247.39 g/mol
LogP2.37
Rot. Bonds

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

(4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (PubChem CID 67795889) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
PubChem CID67795889
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCN1CC[C@@H]2Cc3[nH]nc(C(C)(C)C)c3C[C@H]2C1
InChIInChI=1S/C15H25N3/c1-15(2,3)14-12-7-11-9-18(4)6-5-10(11)8-13(12)16-17-14/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyQYKAMEXCPVLZKF-MNOVXSKESA-N
XLogP2.37
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (CID 67795889) is (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is CN1CC[C@@H]2Cc3[nH]nc(C(C)(C)C)c3C[C@H]2C1.
What is the InChIKey of (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is QYKAMEXCPVLZKF-MNOVXSKESA-N. The full InChI is InChI=1S/C15H25N3/c1-15(2,3)14-12-7-11-9-18(4)6-5-10(11)8-13(12)16-17-14/h10-11H,5-9H2,1-4H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
(4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 247.39 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-tert-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 67795889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).