9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

C18H25N5 — CID 46096758

IUPAC9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESc1nc2nc3c(c(N4CC[C@H]5CCCC[C@@H]5C4)n2n1)CCCC3
InChIInChI=1S/C18H25N5/c1-2-6-14-11-22(10-9-13(14)5-1)17-15-7-3-4-8-16(15)21-18-19-12-20-23(17)18/h12-14H,1-11H2/t13-,14-/m1/s1
InChIKeyGHGWKLKZRTYOQA-ZIAGYGMSSA-N
MW311.43 g/mol
LogP3.02
Rot. Bonds1

About 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline

9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (PubChem CID 46096758) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
PubChem CID46096758
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
SMILESc1nc2nc3c(c(N4CC[C@H]5CCCC[C@@H]5C4)n2n1)CCCC3
InChIInChI=1S/C18H25N5/c1-2-6-14-11-22(10-9-13(14)5-1)17-15-7-3-4-8-16(15)21-18-19-12-20-23(17)18/h12-14H,1-11H2/t13-,14-/m1/s1
InChIKeyGHGWKLKZRTYOQA-ZIAGYGMSSA-N
XLogP3.02
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The IUPAC name of 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline (CID 46096758) is 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The canonical SMILES for 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is c1nc2nc3c(c(N4CC[C@H]5CCCC[C@@H]5C4)n2n1)CCCC3.
What is the InChIKey of 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
The InChIKey is GHGWKLKZRTYOQA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H25N5/c1-2-6-14-11-22(10-9-13(14)5-1)17-15-7-3-4-8-16(15)21-18-19-12-20-23(17)18/h12-14H,1-11H2/t13-,14-/m1/s1.
What are the key properties of 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline?
9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline has a molecular weight of 311.43 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline is sourced from PubChem (CID 46096758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).