9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole

C27H30N2O2 — CID 72723052

IUPAC9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole
SMILESCOc1cc2c(cc1OC)CN(CCCCn1c3ccccc3c3ccccc31)CC2
InChIInChI=1S/C27H30N2O2/c1-30-26-17-20-13-16-28(19-21(20)18-27(26)31-2)14-7-8-15-29-24-11-5-3-9-22(24)23-10-4-6-12-25(23)29/h3-6,9-12,17-18H,7-8,13-16,19H2,1-2H3
InChIKeyGNVIOVFESAIRTG-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.65
Rot. Bonds7

About 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole

9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole (PubChem CID 72723052) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole.

Molecular Properties

Compound Name9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole
PubChem CID72723052
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole
SMILESCOc1cc2c(cc1OC)CN(CCCCn1c3ccccc3c3ccccc31)CC2
InChIInChI=1S/C27H30N2O2/c1-30-26-17-20-13-16-28(19-21(20)18-27(26)31-2)14-7-8-15-29-24-11-5-3-9-22(24)23-10-4-6-12-25(23)29/h3-6,9-12,17-18H,7-8,13-16,19H2,1-2H3
InChIKeyGNVIOVFESAIRTG-UHFFFAOYSA-N
XLogP5.65
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.65
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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Frequently Asked Questions

What is the IUPAC name of 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole?
The IUPAC name of 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole (CID 72723052) is 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole.
What is the SMILES notation for 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole?
The canonical SMILES for 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole is COc1cc2c(cc1OC)CN(CCCCn1c3ccccc3c3ccccc31)CC2.
What is the InChIKey of 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole?
The InChIKey is GNVIOVFESAIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-30-26-17-20-13-16-28(19-21(20)18-27(26)31-2)14-7-8-15-29-24-11-5-3-9-22(24)23-10-4-6-12-25(23)29/h3-6,9-12,17-18H,7-8,13-16,19H2,1-2H3.
What are the key properties of 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole?
9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole has a molecular weight of 414.55 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbazole is sourced from PubChem (CID 72723052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).