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

C15H25N3 — CID 67793863

IUPAC(4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCc1n[nH]c2c1C[C@H]1CN(C)CC[C@@H]1C2
InChIInChI=1S/C15H25N3/c1-3-4-5-14-13-8-12-10-18(2)7-6-11(12)9-15(13)17-16-14/h11-12H,3-10H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyPTESXUSSHBXTIW-NEPJUHHUSA-N
MW247.39 g/mol
LogP2.42
Rot. Bonds3

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

(4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (PubChem CID 67793863) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
PubChem CID67793863
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCCCCc1n[nH]c2c1C[C@H]1CN(C)CC[C@@H]1C2
InChIInChI=1S/C15H25N3/c1-3-4-5-14-13-8-12-10-18(2)7-6-11(12)9-15(13)17-16-14/h11-12H,3-10H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyPTESXUSSHBXTIW-NEPJUHHUSA-N
XLogP2.42
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (CID 67793863) is (4aR,8aR)-3-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-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is CCCCc1n[nH]c2c1C[C@H]1CN(C)CC[C@@H]1C2.
What is the InChIKey of (4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is PTESXUSSHBXTIW-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H25N3/c1-3-4-5-14-13-8-12-10-18(2)7-6-11(12)9-15(13)17-16-14/h11-12H,3-10H2,1-2H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
(4aR,8aR)-3-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 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-butyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 67793863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).