5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

C19H23N5O3 — CID 146041850

IUPAC5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H23N5O3/c1-22-19(20-16(21-22)18(26)27)23-9-7-14(8-10-23)17(25)24-11-6-13-4-2-3-5-15(13)12-24/h2-5,14H,6-12H2,1H3,(H,26,27)
InChIKeyYJSYSZAXMPDRKF-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.31
Rot. Bonds3

About 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid

5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 146041850) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID146041850
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)nc1N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H23N5O3/c1-22-19(20-16(21-22)18(26)27)23-9-7-14(8-10-23)17(25)24-11-6-13-4-2-3-5-15(13)12-24/h2-5,14H,6-12H2,1H3,(H,26,27)
InChIKeyYJSYSZAXMPDRKF-UHFFFAOYSA-N
XLogP1.31
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid with MolForge

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 171994811
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 171994717
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 36724245
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
CID 171998151
[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56763260
[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 171991173
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 171996071
[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 172881484
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
6-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 164698975

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid (CID 146041850) is 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is Cn1nc(C(=O)O)nc1N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YJSYSZAXMPDRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-22-19(20-16(21-22)18(26)27)23-9-7-14(8-10-23)17(25)24-11-6-13-4-2-3-5-15(13)12-24/h2-5,14H,6-12H2,1H3,(H,26,27).
What are the key properties of 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid?
5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 369.43 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 146041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).