2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide

C28H26N6O3 — CID 118174072

IUPAC2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide
SMILESCc1cncc(-c2ccc(N(C(=O)CN3CCCC4=C3C(=O)N(C3CC3)C4=O)c3ccccc3)nn2)c1
InChIInChI=1S/C28H26N6O3/c1-18-14-19(16-29-15-18)23-11-12-24(31-30-23)33(20-6-3-2-4-7-20)25(35)17-32-13-5-8-22-26(32)28(37)34(27(22)36)21-9-10-21/h2-4,6-7,11-12,14-16,21H,5,8-10,13,17H2,1H3
InChIKeyFGVXRAQQZYYKOE-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.39
Rot. Bonds6

About 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide

2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide (PubChem CID 118174072) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide
PubChem CID118174072
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide
SMILESCc1cncc(-c2ccc(N(C(=O)CN3CCCC4=C3C(=O)N(C3CC3)C4=O)c3ccccc3)nn2)c1
InChIInChI=1S/C28H26N6O3/c1-18-14-19(16-29-15-18)23-11-12-24(31-30-23)33(20-6-3-2-4-7-20)25(35)17-32-13-5-8-22-26(32)28(37)34(27(22)36)21-9-10-21/h2-4,6-7,11-12,14-16,21H,5,8-10,13,17H2,1H3
InChIKeyFGVXRAQQZYYKOE-UHFFFAOYSA-N
XLogP3.39
TPSA99.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide (CID 118174072) is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide is Cc1cncc(-c2ccc(N(C(=O)CN3CCCC4=C3C(=O)N(C3CC3)C4=O)c3ccccc3)nn2)c1.
What is the InChIKey of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide?
The InChIKey is FGVXRAQQZYYKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-18-14-19(16-29-15-18)23-11-12-24(31-30-23)33(20-6-3-2-4-7-20)25(35)17-32-13-5-8-22-26(32)28(37)34(27(22)36)21-9-10-21/h2-4,6-7,11-12,14-16,21H,5,8-10,13,17H2,1H3.
What are the key properties of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide?
2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide has a molecular weight of 494.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[6-(5-methyl-3-pyridinyl)pyridazin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 118174072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).