2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine

C34H34N2O5 — CID 57353814

IUPAC2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine
SMILESCOc1cc2c(cc1OC)C1=c3cc(OC)c(OC)c(OC)c3=NC(c3ccc(-c4ccccc4)cc3)CN1CC2
InChIInChI=1S/C34H34N2O5/c1-37-28-17-24-15-16-36-20-27(23-13-11-22(12-14-23)21-9-7-6-8-10-21)35-31-26(32(36)25(24)18-29(28)38-2)19-30(39-3)33(40-4)34(31)41-5/h6-14,17-19,27H,15-16,20H2,1-5H3
InChIKeyOGVJKVCLHAJHPT-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.79
Rot. Bonds7

About 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine

2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine (PubChem CID 57353814) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine.

Molecular Properties

Compound Name2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine
PubChem CID57353814
Molecular FormulaC34H34N2O5
Molecular Weight550.66 g/mol
Exact Mass550.25
IUPAC Name2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine
SMILESCOc1cc2c(cc1OC)C1=c3cc(OC)c(OC)c(OC)c3=NC(c3ccc(-c4ccccc4)cc3)CN1CC2
InChIInChI=1S/C34H34N2O5/c1-37-28-17-24-15-16-36-20-27(23-13-11-22(12-14-23)21-9-7-6-8-10-21)35-31-26(32(36)25(24)18-29(28)38-2)19-30(39-3)33(40-4)34(31)41-5/h6-14,17-19,27H,15-16,20H2,1-5H3
InChIKeyOGVJKVCLHAJHPT-UHFFFAOYSA-N
XLogP4.79
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine?
The IUPAC name of 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine (CID 57353814) is 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine.
What is the SMILES notation for 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine?
The canonical SMILES for 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine is COc1cc2c(cc1OC)C1=c3cc(OC)c(OC)c(OC)c3=NC(c3ccc(-c4ccccc4)cc3)CN1CC2.
What is the InChIKey of 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine?
The InChIKey is OGVJKVCLHAJHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-37-28-17-24-15-16-36-20-27(23-13-11-22(12-14-23)21-9-7-6-8-10-21)35-31-26(32(36)25(24)18-29(28)38-2)19-30(39-3)33(40-4)34(31)41-5/h6-14,17-19,27H,15-16,20H2,1-5H3.
What are the key properties of 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine?
2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine has a molecular weight of 550.66 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,12,13-pentamethoxy-6-(4-phenylphenyl)-6,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepine is sourced from PubChem (CID 57353814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).