2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid

C27H24N6O2 — CID 170344452

IUPAC2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)n3cnnc3c2c1
InChIInChI=1S/C27H24N6O2/c1-16-11-21(17(2)29-23-10-6-5-9-20(23)26(34)35)24-22(12-16)25-31-28-15-33(25)27(30-24)32-13-18-7-3-4-8-19(18)14-32/h3-12,15,17,29H,13-14H2,1-2H3,(H,34,35)
InChIKeyUWJRZAUFZQKTMN-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.98
Rot. Bonds5

About 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid

2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (PubChem CID 170344452) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
PubChem CID170344452
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)n3cnnc3c2c1
InChIInChI=1S/C27H24N6O2/c1-16-11-21(17(2)29-23-10-6-5-9-20(23)26(34)35)24-22(12-16)25-31-28-15-33(25)27(30-24)32-13-18-7-3-4-8-19(18)14-32/h3-12,15,17,29H,13-14H2,1-2H3,(H,34,35)
InChIKeyUWJRZAUFZQKTMN-UHFFFAOYSA-N
XLogP4.98
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (CID 170344452) is 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)n3cnnc3c2c1.
What is the InChIKey of 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
The InChIKey is UWJRZAUFZQKTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-16-11-21(17(2)29-23-10-6-5-9-20(23)26(34)35)24-22(12-16)25-31-28-15-33(25)27(30-24)32-13-18-7-3-4-8-19(18)14-32/h3-12,15,17,29H,13-14H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid has a molecular weight of 464.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(1,3-dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170344452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).