3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C19H22N4O4 — CID 134787448

IUPAC3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCOc1ccccc1C(=O)N1CCCC(c2nnc3n2C(C(=O)O)CC3)C1
InChIInChI=1S/C19H22N4O4/c1-27-15-7-3-2-6-13(15)18(24)22-10-4-5-12(11-22)17-21-20-16-9-8-14(19(25)26)23(16)17/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,25,26)
InChIKeyNJACZJVFBJVSBU-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.88
Rot. Bonds4

About 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 134787448) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID134787448
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCOc1ccccc1C(=O)N1CCCC(c2nnc3n2C(C(=O)O)CC3)C1
InChIInChI=1S/C19H22N4O4/c1-27-15-7-3-2-6-13(15)18(24)22-10-4-5-12(11-22)17-21-20-16-9-8-14(19(25)26)23(16)17/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,25,26)
InChIKeyNJACZJVFBJVSBU-UHFFFAOYSA-N
XLogP1.88
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 134787448) is 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is COc1ccccc1C(=O)N1CCCC(c2nnc3n2C(C(=O)O)CC3)C1.
What is the InChIKey of 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is NJACZJVFBJVSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-27-15-7-3-2-6-13(15)18(24)22-10-4-5-12(11-22)17-21-20-16-9-8-14(19(25)26)23(16)17/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,25,26).
What are the key properties of 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxybenzoyl)piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 134787448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).