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

C26H30N6O2 — CID 170344437

IUPAC2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3cnnc3c2c1
InChIInChI=1S/C26H30N6O2/c1-16-13-19(17(2)28-21-8-6-5-7-18(21)24(33)34)22-20(14-16)23-30-27-15-32(23)25(29-22)31-11-9-26(3,4)10-12-31/h5-8,13-15,17,28H,9-12H2,1-4H3,(H,33,34)
InChIKeyBEMKSNQKXGDSBO-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.08
Rot. Bonds5

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

2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (PubChem CID 170344437) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
PubChem CID170344437
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3cnnc3c2c1
InChIInChI=1S/C26H30N6O2/c1-16-13-19(17(2)28-21-8-6-5-7-18(21)24(33)34)22-20(14-16)23-30-27-15-32(23)25(29-22)31-11-9-26(3,4)10-12-31/h5-8,13-15,17,28H,9-12H2,1-4H3,(H,33,34)
InChIKeyBEMKSNQKXGDSBO-UHFFFAOYSA-N
XLogP5.08
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid (CID 170344437) is 2-[1-[5-(4,4-dimethylpiperidin-1-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-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)(C)CC3)n3cnnc3c2c1.
What is the InChIKey of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
The InChIKey is BEMKSNQKXGDSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-16-13-19(17(2)28-21-8-6-5-7-18(21)24(33)34)22-20(14-16)23-30-27-15-32(23)25(29-22)31-11-9-26(3,4)10-12-31/h5-8,13-15,17,28H,9-12H2,1-4H3,(H,33,34).
What are the key properties of 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid?
2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid has a molecular weight of 458.57 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4,4-dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170344437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).