4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine

C33H36N2O4 — CID 46904868

IUPAC4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)CC2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C33H36N2O4/c1-36-29-16-14-27(15-17-29)35-28(18-25-19-31(37-2)33(39-4)32(20-25)38-3)23-34(21-24-10-6-5-7-11-24)22-26-12-8-9-13-30(26)35/h5-17,19-20,28H,18,21-23H2,1-4H3
InChIKeyZZOLLJSJHAOYSU-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.49
Rot. Bonds9

About 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine

4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 46904868) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID46904868
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)CC2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C33H36N2O4/c1-36-29-16-14-27(15-17-29)35-28(18-25-19-31(37-2)33(39-4)32(20-25)38-3)23-34(21-24-10-6-5-7-11-24)22-26-12-8-9-13-30(26)35/h5-17,19-20,28H,18,21-23H2,1-4H3
InChIKeyZZOLLJSJHAOYSU-UHFFFAOYSA-N
XLogP6.49
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine (CID 46904868) is 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc(N2c3ccccc3CN(Cc3ccccc3)CC2Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is ZZOLLJSJHAOYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-36-29-16-14-27(15-17-29)35-28(18-25-19-31(37-2)33(39-4)32(20-25)38-3)23-34(21-24-10-6-5-7-11-24)22-26-12-8-9-13-30(26)35/h5-17,19-20,28H,18,21-23H2,1-4H3.
What are the key properties of 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 524.66 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 46904868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).