2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone

C40H36N10O4 — CID 158678828

About 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone

2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone (PubChem CID 158678828) has the molecular formula C40H36N10O4 and a molecular weight of 720.79 g/mol. Its IUPAC name is 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone
• PubChem CID: 158678828
• Molecular Formula: C40H36N10O4
• Molecular Weight: 720.79 g/mol
• Exact Mass: 720.29
• IUPAC Name: 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone
• SMILES: Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3cccnc3)ccc1N)C2.Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3cccnc3)ccc1[N+](=O)[O-])C2
• InChI: InChI=1S/C20H17N5O3.C20H19N5O/c1-13-7-15-11-24(12-16(15)10-22-13)20(26)8-18-19(25(27)28)5-4-17(23-18)14-3-2-6-21-9-14;1-13-7-15-11-25(12-16(15)10-23-13)20(26)8-19-17(21)4-5-18(24-19)14-3-2-6-22-9-14/h2-7,9-10H,8,11-12H2,1H3;2-7,9-10H,8,11-12,21H2,1H3
• InChIKey: IEVZXJBSNYTRPU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 187.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?

The IUPAC name of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone (CID 158678828) is 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone.

What is the SMILES notation for 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?

The canonical SMILES for 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone is Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3cccnc3)ccc1N)C2.Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3cccnc3)ccc1[N+](=O)[O-])C2.

What is the InChIKey of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?

The InChIKey is IEVZXJBSNYTRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3.C20H19N5O/c1-13-7-15-11-24(12-16(15)10-22-13)20(26)8-18-19(25(27)28)5-4-17(23-18)14-3-2-6-21-9-14;1-13-7-15-11-25(12-16(15)10-23-13)20(26)8-19-17(21)4-5-18(24-19)14-3-2-6-22-9-14/h2-7,9-10H,8,11-12H2,1H3;2-7,9-10H,8,11-12,21H2,1H3.

What are the key properties of 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone?

2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone has a molecular weight of 720.79 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2-(3-nitro-6-pyridin-3-yl-2-pyridinyl)ethanone is sourced from PubChem (CID 158678828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).