(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C9H17N — CID 11083964

IUPAC(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESC1CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9-/m0/s1
InChIKeyNENLYAQPNATJSU-IUCAKERBSA-N
MW139.24 g/mol
LogP1.79
Rot. Bonds

About (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 11083964) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID11083964
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESC1CC[C@H]2CNCC[C@@H]2C1
InChIInChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9-/m0/s1
InChIKeyNENLYAQPNATJSU-IUCAKERBSA-N
XLogP1.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 11083964) is (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is C1CC[C@H]2CNCC[C@@H]2C1.
What is the InChIKey of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is NENLYAQPNATJSU-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9-/m0/s1.
What are the key properties of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 139.24 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 11083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).