2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C18H20N4O3 — CID 146106447

IUPAC2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCc1nc2n(n1)CC(C(=O)N1CCc3cc(C(=O)O)ccc3C1)CC2
InChIInChI=1S/C18H20N4O3/c1-11-19-16-5-4-15(10-22(16)20-11)17(23)21-7-6-12-8-13(18(24)25)2-3-14(12)9-21/h2-3,8,15H,4-7,9-10H2,1H3,(H,24,25)
InChIKeyFNNPIQCNXMQGCX-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.43
Rot. Bonds2

About 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 146106447) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID146106447
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCc1nc2n(n1)CC(C(=O)N1CCc3cc(C(=O)O)ccc3C1)CC2
InChIInChI=1S/C18H20N4O3/c1-11-19-16-5-4-15(10-22(16)20-11)17(23)21-7-6-12-8-13(18(24)25)2-3-14(12)9-21/h2-3,8,15H,4-7,9-10H2,1H3,(H,24,25)
InChIKeyFNNPIQCNXMQGCX-UHFFFAOYSA-N
XLogP1.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 146106447) is 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is Cc1nc2n(n1)CC(C(=O)N1CCc3cc(C(=O)O)ccc3C1)CC2.
What is the InChIKey of 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is FNNPIQCNXMQGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-19-16-5-4-15(10-22(16)20-11)17(23)21-7-6-12-8-13(18(24)25)2-3-14(12)9-21/h2-3,8,15H,4-7,9-10H2,1H3,(H,24,25).
What are the key properties of 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 146106447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).