2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline

C29H35NO2 — CID 25157549

IUPAC2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C29H35NO2/c1-31-28-14-9-10-24(22-28)16-17-26-12-5-6-15-29(26)32-21-8-2-7-19-30-20-18-25-11-3-4-13-27(25)23-30/h3-6,9-15,22H,2,7-8,16-21,23H2,1H3
InChIKeyNEQJFIXEALLTIV-UHFFFAOYSA-N
MW429.60 g/mol
LogP6.09
Rot. Bonds11

About 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline

2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 25157549) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline
PubChem CID25157549
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cccc(CCc2ccccc2OCCCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C29H35NO2/c1-31-28-14-9-10-24(22-28)16-17-26-12-5-6-15-29(26)32-21-8-2-7-19-30-20-18-25-11-3-4-13-27(25)23-30/h3-6,9-15,22H,2,7-8,16-21,23H2,1H3
InChIKeyNEQJFIXEALLTIV-UHFFFAOYSA-N
XLogP6.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline (CID 25157549) is 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline is COc1cccc(CCc2ccccc2OCCCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NEQJFIXEALLTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2/c1-31-28-14-9-10-24(22-28)16-17-26-12-5-6-15-29(26)32-21-8-2-7-19-30-20-18-25-11-3-4-13-27(25)23-30/h3-6,9-15,22H,2,7-8,16-21,23H2,1H3.
What are the key properties of 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline?
2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 429.60 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]pentyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25157549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).