(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H18N4O3 — CID 94182249

IUPAC(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H18N4O3/c1-20(10-15-19-18-14-7-4-8-21(14)15)16(22)13-9-11-5-2-3-6-12(11)17(23)24-13/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m1/s1
InChIKeySJKQFLUUIXQGEF-CYBMUJFWSA-N
MW326.36 g/mol
LogP0.96
Rot. Bonds3

About (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 94182249) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID94182249
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H18N4O3/c1-20(10-15-19-18-14-7-4-8-21(14)15)16(22)13-9-11-5-2-3-6-12(11)17(23)24-13/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m1/s1
InChIKeySJKQFLUUIXQGEF-CYBMUJFWSA-N
XLogP0.96
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 94182249) is (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is CN(Cc1nnc2n1CCC2)C(=O)[C@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is SJKQFLUUIXQGEF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-20(10-15-19-18-14-7-4-8-21(14)15)16(22)13-9-11-5-2-3-6-12(11)17(23)24-13/h2-3,5-6,13H,4,7-10H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 94182249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).