2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C18H18N4O2 — CID 167762623

IUPAC2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1nc2cccc(CN3CCc4c(cccc4C(=O)O)C3)n2n1
InChIInChI=1S/C18H18N4O2/c1-12-19-17-7-3-5-14(22(17)20-12)11-21-9-8-15-13(10-21)4-2-6-16(15)18(23)24/h2-7H,8-11H2,1H3,(H,23,24)
InChIKeyURRCAXZWWROWRQ-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.29
Rot. Bonds3

About 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 167762623) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID167762623
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCc1nc2cccc(CN3CCc4c(cccc4C(=O)O)C3)n2n1
InChIInChI=1S/C18H18N4O2/c1-12-19-17-7-3-5-14(22(17)20-12)11-21-9-8-15-13(10-21)4-2-6-16(15)18(23)24/h2-7H,8-11H2,1H3,(H,23,24)
InChIKeyURRCAXZWWROWRQ-UHFFFAOYSA-N
XLogP2.29
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 167762623) is 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cc1nc2cccc(CN3CCc4c(cccc4C(=O)O)C3)n2n1.
What is the InChIKey of 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is URRCAXZWWROWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-19-17-7-3-5-14(22(17)20-12)11-21-9-8-15-13(10-21)4-2-6-16(15)18(23)24/h2-7H,8-11H2,1H3,(H,23,24).
What are the key properties of 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 167762623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).