2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide

C21H23N5O3 — CID 144869233

IUPAC2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide
SMILES[H]/N=C(\N=C\C=C)C1=CC=C(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)C2CC12
InChIInChI=1S/C21H23N5O3/c1-3-8-23-19(22)12-6-7-16(15-10-14(12)15)24-17(27)11-26-9-4-5-13-18(26)21(29)25(2)20(13)28/h3,6-8,14-15,22H,1,4-5,9-11H2,2H3,(H,24,27)/b22-19-,23-8+
InChIKeyRCITTWLECLSXSO-IAYRYLBSSA-N
MW393.45 g/mol
LogP1.15
Rot. Bonds5

About 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide

2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide (PubChem CID 144869233) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide.

Molecular Properties

Compound Name2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide
PubChem CID144869233
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide
SMILES[H]/N=C(\N=C\C=C)C1=CC=C(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)C2CC12
InChIInChI=1S/C21H23N5O3/c1-3-8-23-19(22)12-6-7-16(15-10-14(12)15)24-17(27)11-26-9-4-5-13-18(26)21(29)25(2)20(13)28/h3,6-8,14-15,22H,1,4-5,9-11H2,2H3,(H,24,27)/b22-19-,23-8+
InChIKeyRCITTWLECLSXSO-IAYRYLBSSA-N
XLogP1.15
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide
CID 144869224
N-[5-[(Z)-1-iminobut-2-en-2-yl]-6-methyl-2-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide
CID 144869231
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(5-phenylpyrazin-2-yl)acetamide
CID 118174103
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-phenyl-3-pyridinyl)acetamide
CID 122652940
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-2-ylphenyl)acetamide
CID 118174109
N-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyridin-6-yl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide
CID 118183160
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 118174114
1-ethyl-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 134357046
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(2-methyl-3-pyridin-3-yl-1,2-dihydropyridin-6-yl)acetamide
CID 118183186
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(2-methylphenyl)pyridazin-3-yl]acetamide
CID 118174207
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-(6-methyl-5-pyridin-3-ylpyrazin-2-yl)acetamide
CID 118183089
N-[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]-2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)acetamide
CID 118174168

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide?
The IUPAC name of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide (CID 144869233) is 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide.
What is the SMILES notation for 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide?
The canonical SMILES for 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide is [H]/N=C(\N=C\C=C)C1=CC=C(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)C2CC12.
What is the InChIKey of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide?
The InChIKey is RCITTWLECLSXSO-IAYRYLBSSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-8-23-19(22)12-6-7-16(15-10-14(12)15)24-17(27)11-26-9-4-5-13-18(26)21(29)25(2)20(13)28/h3,6-8,14-15,22H,1,4-5,9-11H2,2H3,(H,24,27)/b22-19-,23-8+.
What are the key properties of 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide?
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[5-(N-prop-2-enylidenecarbamimidoyl)-2-bicyclo[4.1.0]hepta-2,4-dienyl]acetamide is sourced from PubChem (CID 144869233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).