6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline

C29H32N2O2 — CID 56642431

IUPAC6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccccc3)c3ccccc31)CC2
InChIInChI=1S/C29H32N2O2/c1-32-28-18-23-14-17-30(20-24(23)19-29(28)33-2)15-8-9-16-31-21-26(22-10-4-3-5-11-22)25-12-6-7-13-27(25)31/h3-7,10-13,18-19,21H,8-9,14-17,20H2,1-2H3
InChIKeyNZHTXBSKWVCFQC-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.16
Rot. Bonds8

About 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 56642431) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID56642431
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccccc3)c3ccccc31)CC2
InChIInChI=1S/C29H32N2O2/c1-32-28-18-23-14-17-30(20-24(23)19-29(28)33-2)15-8-9-16-31-21-26(22-10-4-3-5-11-22)25-12-6-7-13-27(25)31/h3-7,10-13,18-19,21H,8-9,14-17,20H2,1-2H3
InChIKeyNZHTXBSKWVCFQC-UHFFFAOYSA-N
XLogP6.16
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Papaverine
CID 4680
Berberine
CID 2353
Coptisine
CID 72322
Berberine chloride
CID 12456
Sanguinarine
CID 5154
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Sanguinarine chloride
CID 68635
Berberine, sulfate
CID 5351462
Palmatine
CID 19009
Moxaverine
CID 70882

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline (CID 56642431) is 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccccc3)c3ccccc31)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NZHTXBSKWVCFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-32-28-18-23-14-17-30(20-24(23)19-29(28)33-2)15-8-9-16-31-21-26(22-10-4-3-5-11-22)25-12-6-7-13-27(25)31/h3-7,10-13,18-19,21H,8-9,14-17,20H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 440.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-(3-phenylindol-1-yl)butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 56642431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).