1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline

C17H21NO — CID 3016591

IUPAC1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline
SMILESCOc1ccc(CC2=NCCC3=C2CCCC3)cc1
InChIInChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3
InChIKeyIYZRINJHKVQAQC-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.95
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline

1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline (PubChem CID 3016591) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline
PubChem CID3016591
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline
SMILESCOc1ccc(CC2=NCCC3=C2CCCC3)cc1
InChIInChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3
InChIKeyIYZRINJHKVQAQC-UHFFFAOYSA-N
XLogP3.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-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 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline (CID 3016591) is 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline is COc1ccc(CC2=NCCC3=C2CCCC3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline?
The InChIKey is IYZRINJHKVQAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline?
1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline has a molecular weight of 255.36 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline is sourced from PubChem (CID 3016591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).