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

C18H23N3 — CID 67795784

IUPAC(4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCN1CC[C@@H]2Cc3[nH]nc(Cc4ccccc4)c3C[C@H]2C1
InChIInChI=1S/C18H23N3/c1-21-8-7-14-11-18-16(10-15(14)12-21)17(19-20-18)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyKFLHAGYXJHHUIO-CABCVRRESA-N
MW281.40 g/mol
LogP2.67
Rot. Bonds2

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

(4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (PubChem CID 67795784) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
PubChem CID67795784
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name(4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline
SMILESCN1CC[C@@H]2Cc3[nH]nc(Cc4ccccc4)c3C[C@H]2C1
InChIInChI=1S/C18H23N3/c1-21-8-7-14-11-18-16(10-15(14)12-21)17(19-20-18)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyKFLHAGYXJHHUIO-CABCVRRESA-N
XLogP2.67
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline (CID 67795784) is (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is CN1CC[C@@H]2Cc3[nH]nc(Cc4ccccc4)c3C[C@H]2C1.
What is the InChIKey of (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is KFLHAGYXJHHUIO-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3/c1-21-8-7-14-11-18-16(10-15(14)12-21)17(19-20-18)9-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline?
(4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 281.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-benzyl-6-methyl-1,4,4a,5,7,8,8a,9-octahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 67795784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).