(8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline

C32H41N — CID 155111545

IUPAC(8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline
SMILESC=C(C)c1ccc(C2=CC[C@]3(C)CN(C(CC)c4ccc(C)c(C)c4)CC=C3C2(C)C)cc1
InChIInChI=1S/C32H41N/c1-9-29(27-11-10-23(4)24(5)20-27)33-19-17-30-31(6,7)28(16-18-32(30,8)21-33)26-14-12-25(13-15-26)22(2)3/h10-17,20,29H,2,9,18-19,21H2,1,3-8H3/t29?,32-/m1/s1
InChIKeyBUCHIQZTKOZMTL-CUPMVOCTSA-N
MW439.69 g/mol
LogP8.55
Rot. Bonds5

About (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline

(8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline (PubChem CID 155111545) has the molecular formula C32H41N and a molecular weight of 439.69 g/mol. Its IUPAC name is (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline
PubChem CID155111545
Molecular FormulaC32H41N
Molecular Weight439.69 g/mol
Exact Mass439.32
IUPAC Name(8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline
SMILESC=C(C)c1ccc(C2=CC[C@]3(C)CN(C(CC)c4ccc(C)c(C)c4)CC=C3C2(C)C)cc1
InChIInChI=1S/C32H41N/c1-9-29(27-11-10-23(4)24(5)20-27)33-19-17-30-31(6,7)28(16-18-32(30,8)21-33)26-14-12-25(13-15-26)22(2)3/h10-17,20,29H,2,9,18-19,21H2,1,3-8H3/t29?,32-/m1/s1
InChIKeyBUCHIQZTKOZMTL-CUPMVOCTSA-N
XLogP8.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-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-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline?
The IUPAC name of (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline (CID 155111545) is (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline.
What is the SMILES notation for (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline?
The canonical SMILES for (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline is C=C(C)c1ccc(C2=CC[C@]3(C)CN(C(CC)c4ccc(C)c(C)c4)CC=C3C2(C)C)cc1.
What is the InChIKey of (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline?
The InChIKey is BUCHIQZTKOZMTL-CUPMVOCTSA-N. The full InChI is InChI=1S/C32H41N/c1-9-29(27-11-10-23(4)24(5)20-27)33-19-17-30-31(6,7)28(16-18-32(30,8)21-33)26-14-12-25(13-15-26)22(2)3/h10-17,20,29H,2,9,18-19,21H2,1,3-8H3/t29?,32-/m1/s1.
What are the key properties of (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline?
(8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline has a molecular weight of 439.69 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[1-(3,4-dimethylphenyl)propyl]-5,5,8a-trimethyl-6-(4-prop-1-en-2-ylphenyl)-3,8-dihydro-1H-isoquinoline is sourced from PubChem (CID 155111545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).