2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide

C20H17N5O2 — CID 138590458

IUPAC2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide
SMILES[2H]c1c([2H])c(C(=O)Nc2cc3cc(-c4cncn4C)ccc3nn2)c([2H])c([2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C20H17N5O2/c1-25-12-21-11-18(25)14-5-8-17-15(9-14)10-19(24-23-17)22-20(26)13-3-6-16(27-2)7-4-13/h3-12H,1-2H3,(H,22,24,26)/i2D3,3D,4D,6D,7D
InChIKeyJJAVSGJYOJRAEH-IDWVLNBRSA-N
MW366.43 g/mol
LogP3.29
Rot. Bonds5

About 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide

2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide (PubChem CID 138590458) has the molecular formula C20H17N5O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide
PubChem CID138590458
Molecular FormulaC20H17N5O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide
SMILES[2H]c1c([2H])c(C(=O)Nc2cc3cc(-c4cncn4C)ccc3nn2)c([2H])c([2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C20H17N5O2/c1-25-12-21-11-18(25)14-5-8-17-15(9-14)10-19(24-23-17)22-20(26)13-3-6-16(27-2)7-4-13/h3-12H,1-2H3,(H,22,24,26)/i2D3,3D,4D,6D,7D
InChIKeyJJAVSGJYOJRAEH-IDWVLNBRSA-N
XLogP3.29
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]pyrazole-4-carboxamide
CID 138587404
2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)-2,7-naphthyridin-3-yl]-4-(trideuteriomethoxy)benzamide
CID 138589992
2-(3,3-difluoroazetidin-1-yl)-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138587728
2-methoxy-N-[3-(3-methylimidazol-4-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138590337
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
N-[3-(3-methylimidazol-4-yl)-1,7-naphthyridin-6-yl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 138587338
2-cyano-N-[3-(3-methylimidazol-4-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138586987
3-(1-methylpiperidin-4-yl)oxy-N-[6-(1,3,4-thiadiazol-2-yl)cinnolin-3-yl]benzamide
CID 138588083
N-[6-(1,3-thiazol-5-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138588496
2-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1,3-thiazole-4-carboxamide
CID 138585624
2-(4-methylpiperazin-1-yl)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138590328
N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]quinoline-3-carboxamide
CID 138588149

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide?
The IUPAC name of 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide (CID 138590458) is 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide is [2H]c1c([2H])c(C(=O)Nc2cc3cc(-c4cncn4C)ccc3nn2)c([2H])c([2H])c1OC([2H])([2H])[2H].
What is the InChIKey of 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide?
The InChIKey is JJAVSGJYOJRAEH-IDWVLNBRSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-25-12-21-11-18(25)14-5-8-17-15(9-14)10-19(24-23-17)22-20(26)13-3-6-16(27-2)7-4-13/h3-12H,1-2H3,(H,22,24,26)/i2D3,3D,4D,6D,7D.
What are the key properties of 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide?
2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide has a molecular weight of 366.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-N-[6-(3-methylimidazol-4-yl)cinnolin-3-yl]-4-(trideuteriomethoxy)benzamide is sourced from PubChem (CID 138590458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).