6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline

C30H37NO4 — CID 25156686

IUPAC6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C30H37NO4/c1-32-27-11-8-9-23(19-27)13-14-24-10-4-5-12-28(24)35-18-7-6-16-31-17-15-25-20-29(33-2)30(34-3)21-26(25)22-31/h4-5,8-12,19-21H,6-7,13-18,22H2,1-3H3
InChIKeyGXAYQOXIRCFABO-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.71
Rot. Bonds12

About 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 25156686) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID25156686
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C30H37NO4/c1-32-27-11-8-9-23(19-27)13-14-24-10-4-5-12-28(24)35-18-7-6-16-31-17-15-25-20-29(33-2)30(34-3)21-26(25)22-31/h4-5,8-12,19-21H,6-7,13-18,22H2,1-3H3
InChIKeyGXAYQOXIRCFABO-UHFFFAOYSA-N
XLogP5.71
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-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 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline (CID 25156686) is 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline is COc1cccc(CCc2ccccc2OCCCCN2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GXAYQOXIRCFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-32-27-11-8-9-23(19-27)13-14-24-10-4-5-12-28(24)35-18-7-6-16-31-17-15-25-20-29(33-2)30(34-3)21-26(25)22-31/h4-5,8-12,19-21H,6-7,13-18,22H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 475.63 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25156686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).