benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate

C29H28N6O3 — CID 46045036

IUPACbenzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)OCc5ccccc5)CC4)n23)cc1
InChIInChI=1S/C29H28N6O3/c1-37-23-14-12-22(13-15-23)26-31-32-27-24-10-5-6-11-25(24)30-28(35(26)27)33-16-7-17-34(19-18-33)29(36)38-20-21-8-3-2-4-9-21/h2-6,8-15H,7,16-20H2,1H3
InChIKeyWAHDAISXBMHENI-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.80
Rot. Bonds5

About benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate

benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate (PubChem CID 46045036) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate
PubChem CID46045036
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Namebenzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate
SMILESCOc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)OCc5ccccc5)CC4)n23)cc1
InChIInChI=1S/C29H28N6O3/c1-37-23-14-12-22(13-15-23)26-31-32-27-24-10-5-6-11-25(24)30-28(35(26)27)33-16-7-17-34(19-18-33)29(36)38-20-21-8-3-2-4-9-21/h2-6,8-15H,7,16-20H2,1H3
InChIKeyWAHDAISXBMHENI-UHFFFAOYSA-N
XLogP4.80
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate (CID 46045036) is benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate is COc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)OCc5ccccc5)CC4)n23)cc1.
What is the InChIKey of benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is WAHDAISXBMHENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-37-23-14-12-22(13-15-23)26-31-32-27-24-10-5-6-11-25(24)30-28(35(26)27)33-16-7-17-34(19-18-33)29(36)38-20-21-8-3-2-4-9-21/h2-6,8-15H,7,16-20H2,1H3.
What are the key properties of benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate?
benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 46045036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).