N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C18H18N4O2 — CID 154799227

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCN(CC1OCCc2ccccc21)C(=O)c1ccc2nncn2c1
InChIInChI=1S/C18H18N4O2/c1-21(11-16-15-5-3-2-4-13(15)8-9-24-16)18(23)14-6-7-17-20-19-12-22(17)10-14/h2-7,10,12,16H,8-9,11H2,1H3
InChIKeyKXSYDRGJYFFGEA-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.12
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 154799227) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID154799227
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCN(CC1OCCc2ccccc21)C(=O)c1ccc2nncn2c1
InChIInChI=1S/C18H18N4O2/c1-21(11-16-15-5-3-2-4-13(15)8-9-24-16)18(23)14-6-7-17-20-19-12-22(17)10-14/h2-7,10,12,16H,8-9,11H2,1H3
InChIKeyKXSYDRGJYFFGEA-UHFFFAOYSA-N
XLogP2.12
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
CID 95292524
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95284325
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N,2,5-trimethyl-1H-imidazole-4-carboxamide
CID 138036603
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2,4-dimethoxy-N-methylbenzamide
CID 96998330
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 46957401
N-methyl-N-(2-phenylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 167847221
N-methoxy-N-(oxan-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 100749011
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
N-[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97083549
(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 92606011
(3S)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 95273672
2-(3,4-dihydro-1H-isochromen-1-yl)-1-pyridazin-4-ylethanone
CID 114984026

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 154799227) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CN(CC1OCCc2ccccc21)C(=O)c1ccc2nncn2c1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is KXSYDRGJYFFGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21(11-16-15-5-3-2-4-13(15)8-9-24-16)18(23)14-6-7-17-20-19-12-22(17)10-14/h2-7,10,12,16H,8-9,11H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 154799227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).