2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one

C106H120N16O6 — CID 163419994

About 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one

2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one (PubChem CID 163419994) has the molecular formula C106H120N16O6 and a molecular weight of 1714.23 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one
• PubChem CID: 163419994
• Molecular Formula: C106H120N16O6
• Molecular Weight: 1714.23 g/mol
• Exact Mass: 1712.96
• IUPAC Name: 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC3(C)C)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCCC)cc32)cc1
• InChI: InChI=1S/C30H36N4O2.C29H34N4O2.C24H26N4O.C23H24N4O/c1-4-5-7-10-26(35)16-11-23-19-27-30(32-20-23)29(28(36)21-33-17-8-6-9-18-33)22(2)34(27)25-14-12-24(31-3)13-15-25;1-4-5-9-25(34)15-10-22-18-26-29(31-19-22)28(27(35)20-32-16-7-6-8-17-32)21(2)33(26)24-13-11-23(30-3)12-14-24;1-16-13-20-23(26-14-16)22(21(29)15-27-12-6-11-24(27,3)4)17(2)28(20)19-9-7-18(25-5)8-10-19;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h12-15,19-20H,4-11,16-18,21H2,1-2H3;11-14,18-19H,4-10,15-17,20H2,1-2H3;7-10,13-14H,6,11-12,15H2,1-4H3;7-10,13-14H,4-6,11-12,15H2,1-2H3
• InChIKey: AHQPEOAQYPFIPJ-UHFFFAOYSA-N
• XLogP: 22.99
• TPSA: 204.10 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.23
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one?

The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one (CID 163419994) is 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one.

What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one?

The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC3(C)C)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCCC)cc32)cc1.

What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one?

The InChIKey is AHQPEOAQYPFIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2.C29H34N4O2.C24H26N4O.C23H24N4O/c1-4-5-7-10-26(35)16-11-23-19-27-30(32-20-23)29(28(36)21-33-17-8-6-9-18-33)22(2)34(27)25-14-12-24(31-3)13-15-25;1-4-5-9-25(34)15-10-22-18-26-29(31-19-22)28(27(35)20-32-16-7-6-8-17-32)21(2)33(26)24-13-11-23(30-3)12-14-24;1-16-13-20-23(26-14-16)22(21(29)15-27-12-6-11-24(27,3)4)17(2)28(20)19-9-7-18(25-5)8-10-19;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h12-15,19-20H,4-11,16-18,21H2,1-2H3;11-14,18-19H,4-10,15-17,20H2,1-2H3;7-10,13-14H,6,11-12,15H2,1-4H3;7-10,13-14H,4-6,11-12,15H2,1-2H3.

What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one?

2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one has a molecular weight of 1714.23 g/mol, XLogP of 22.99, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpyrrolidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]octan-3-one is sourced from PubChem (CID 163419994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).