8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C17H17N5O4 — CID 145084377

IUPAC8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCn1ccc(=O)c(NC(=O)N2c3nc(C(=O)O)ccc3N3CCC2C3)c1
InChIInChI=1S/C17H17N5O4/c1-20-6-5-14(23)12(9-20)19-17(26)22-10-4-7-21(8-10)13-3-2-11(16(24)25)18-15(13)22/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,19,26)(H,24,25)
InChIKeyVKYRKFUPEHTSLG-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.11
Rot. Bonds2

About 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 145084377) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID145084377
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCn1ccc(=O)c(NC(=O)N2c3nc(C(=O)O)ccc3N3CCC2C3)c1
InChIInChI=1S/C17H17N5O4/c1-20-6-5-14(23)12(9-20)19-17(26)22-10-4-7-21(8-10)13-3-2-11(16(24)25)18-15(13)22/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,19,26)(H,24,25)
InChIKeyVKYRKFUPEHTSLG-UHFFFAOYSA-N
XLogP1.11
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Related Compounds

(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121356378
(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352682
(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352681
5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121357981
5-N-ethyl-8-N-(1,2-thiazol-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 145084161
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083
methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 160523297
methyl (9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate;(9S)-8-[(1-methyl-2-oxo-3-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
CID 161400081
1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
CID 159788328
methyl 8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121357822
5-N-cyclopropyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140675854
(9S)-5-(4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 147959764

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 145084377) is 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is Cn1ccc(=O)c(NC(=O)N2c3nc(C(=O)O)ccc3N3CCC2C3)c1.
What is the InChIKey of 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is VKYRKFUPEHTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-20-6-5-14(23)12(9-20)19-17(26)22-10-4-7-21(8-10)13-3-2-11(16(24)25)18-15(13)22/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,19,26)(H,24,25).
What are the key properties of 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 145084377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).