(4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline

C10H15N — CID 131972037

IUPAC(4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline
SMILESCC1=NCC2=CCCC[C@@H]2C1
InChIInChI=1S/C10H15N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h5,9H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeySZPNWFVMZCBPPV-SECBINFHSA-N
MW149.24 g/mol
LogP2.58
Rot. Bonds

About (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline

(4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline (PubChem CID 131972037) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline.

Molecular Properties

Compound Name(4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline
PubChem CID131972037
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name(4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline
SMILESCC1=NCC2=CCCC[C@@H]2C1
InChIInChI=1S/C10H15N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h5,9H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeySZPNWFVMZCBPPV-SECBINFHSA-N
XLogP2.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline 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 (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline?
The IUPAC name of (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline (CID 131972037) is (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline.
What is the SMILES notation for (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline?
The canonical SMILES for (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline is CC1=NCC2=CCCC[C@@H]2C1.
What is the InChIKey of (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline?
The InChIKey is SZPNWFVMZCBPPV-SECBINFHSA-N. The full InChI is InChI=1S/C10H15N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h5,9H,2-4,6-7H2,1H3/t9-/m1/s1.
What are the key properties of (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline?
(4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline has a molecular weight of 149.24 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-3-methyl-1,4,4a,5,6,7-hexahydroisoquinoline is sourced from PubChem (CID 131972037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).