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

C21H23N5O3 — CID 118183186

IUPAC2-(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
SMILESCC1NC(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)=CC=C1c1cccnc1
InChIInChI=1S/C21H23N5O3/c1-13-15(14-5-3-9-22-11-14)7-8-17(23-13)24-18(27)12-26-10-4-6-16-19(26)21(29)25(2)20(16)28/h3,5,7-9,11,13,23H,4,6,10,12H2,1-2H3,(H,24,27)
InChIKeySZPKXHTYUDMPSQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP0.76
Rot. Bonds4

About 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

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 (PubChem CID 118183186) 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-(2-methyl-3-pyridin-3-yl-1,2-dihydropyridin-6-yl)acetamide.

Molecular Properties

Compound Name2-(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
PubChem CID118183186
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-(2-methyl-3-pyridin-3-yl-1,2-dihydropyridin-6-yl)acetamide
SMILESCC1NC(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)=CC=C1c1cccnc1
InChIInChI=1S/C21H23N5O3/c1-13-15(14-5-3-9-22-11-14)7-8-17(23-13)24-18(27)12-26-10-4-6-16-19(26)21(29)25(2)20(16)28/h3,5,7-9,11,13,23H,4,6,10,12H2,1-2H3,(H,24,27)
InChIKeySZPKXHTYUDMPSQ-UHFFFAOYSA-N
XLogP0.76
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(2-methyl-3-pyridin-3-yl-1,2-dihydropyridin-6-yl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1NC(NC(=O)CN2CCCC3=C2C(=O)N(C)C3=O)=CC=C1c1cccnc1.
What is the InChIKey of 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?
The InChIKey is SZPKXHTYUDMPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-15(14-5-3-9-22-11-14)7-8-17(23-13)24-18(27)12-26-10-4-6-16-19(26)21(29)25(2)20(16)28/h3,5,7-9,11,13,23H,4,6,10,12H2,1-2H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 393.45 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methyl-3-pyridin-3-yl-1,2-dihydropyridin-6-yl)acetamide is sourced from PubChem (CID 118183186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).