4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C27H26N8O2 — CID 11466063

IUPAC4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCn1nnc2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIInChI=1S/C27H26N8O2/c1-2-35-25-17-23-22(16-24(25)31-32-35)26(29-18-28-23)33-12-14-34(15-13-33)27(36)30-19-8-10-21(11-9-19)37-20-6-4-3-5-7-20/h3-11,16-18H,2,12-15H2,1H3,(H,30,36)
InChIKeyFZLKPHLTQNXTDH-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.54
Rot. Bonds5

About 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 11466063) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID11466063
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCn1nnc2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIInChI=1S/C27H26N8O2/c1-2-35-25-17-23-22(16-24(25)31-32-35)26(29-18-28-23)33-12-14-34(15-13-33)27(36)30-19-8-10-21(11-9-19)37-20-6-4-3-5-7-20/h3-11,16-18H,2,12-15H2,1H3,(H,30,36)
InChIKeyFZLKPHLTQNXTDH-UHFFFAOYSA-N
XLogP4.54
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 11466063) is 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is CCn1nnc2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21.
What is the InChIKey of 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is FZLKPHLTQNXTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-2-35-25-17-23-22(16-24(25)31-32-35)26(29-18-28-23)33-12-14-34(15-13-33)27(36)30-19-8-10-21(11-9-19)37-20-6-4-3-5-7-20/h3-11,16-18H,2,12-15H2,1H3,(H,30,36).
What are the key properties of 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyltriazolo[4,5-g]quinazolin-8-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11466063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).