(8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline

C14H25N — CID 159535362

IUPAC(8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline
SMILESCC1=CC[C@]2(C)CN(C)CCC2C1(C)C
InChIInChI=1S/C14H25N/c1-11-6-8-14(4)10-15(5)9-7-12(14)13(11,2)3/h6,12H,7-10H2,1-5H3/t12?,14-/m1/s1
InChIKeyHYDJQJMBKAILRX-TYZXPVIJSA-N
MW207.36 g/mol
LogP3.32
Rot. Bonds

About (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline

(8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline (PubChem CID 159535362) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name(8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline
PubChem CID159535362
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name(8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline
SMILESCC1=CC[C@]2(C)CN(C)CCC2C1(C)C
InChIInChI=1S/C14H25N/c1-11-6-8-14(4)10-15(5)9-7-12(14)13(11,2)3/h6,12H,7-10H2,1-5H3/t12?,14-/m1/s1
InChIKeyHYDJQJMBKAILRX-TYZXPVIJSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline?
The IUPAC name of (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline (CID 159535362) is (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline.
What is the SMILES notation for (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline?
The canonical SMILES for (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline is CC1=CC[C@]2(C)CN(C)CCC2C1(C)C.
What is the InChIKey of (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline?
The InChIKey is HYDJQJMBKAILRX-TYZXPVIJSA-N. The full InChI is InChI=1S/C14H25N/c1-11-6-8-14(4)10-15(5)9-7-12(14)13(11,2)3/h6,12H,7-10H2,1-5H3/t12?,14-/m1/s1.
What are the key properties of (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline?
(8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline has a molecular weight of 207.36 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 159535362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).