2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide

C106H120N18O9 — CID 158405566

About 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide

2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide (PubChem CID 158405566) has the molecular formula C106H120N18O9 and a molecular weight of 1790.24 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide
• PubChem CID: 158405566
• Molecular Formula: C106H120N18O9
• Molecular Weight: 1790.24 g/mol
• Exact Mass: 1788.95
• IUPAC Name: 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CC(=O)OCC)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN(C)C)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC)cc32)cc1
• InChI: InChI=1S/2C27H30N4O3.C26H29N5O2.C26H31N5O/c1-5-34-25(33)15-20-10-12-30(13-11-20)17-24(32)26-19(3)31(22-8-6-21(28-4)7-9-22)23-14-18(2)16-29-27(23)26;1-5-34-25(33)14-20-7-6-12-30(16-20)17-24(32)26-19(3)31(22-10-8-21(28-4)9-11-22)23-13-18(2)15-29-27(23)26;1-4-28-24(33)15-19-14-22-26(29-16-19)25(23(32)17-30-12-6-5-7-13-30)18(2)31(22)21-10-8-20(27-3)9-11-21;1-18-14-23-26(28-15-18)25(19(2)31(23)22-8-6-21(27-3)7-9-22)24(32)17-30-12-10-20(11-13-30)16-29(4)5/h6-9,14,16,20H,5,10-13,15,17H2,1-3H3;8-11,13,15,20H,5-7,12,14,16-17H2,1-3H3;8-11,14,16H,4-7,12-13,15,17H2,1-2H3,(H,28,33);6-9,14-15,20H,10-13,16-17H2,1-2,4-5H3
• InChIKey: GYQLGGURJAQGEB-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 254.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.24
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide?

The IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide (CID 158405566) is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide.

What is the SMILES notation for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide?

The canonical SMILES for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CC(=O)OCC)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN(C)C)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC)cc32)cc1.

What is the InChIKey of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide?

The InChIKey is GYQLGGURJAQGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30N4O3.C26H29N5O2.C26H31N5O/c1-5-34-25(33)15-20-10-12-30(13-11-20)17-24(32)26-19(3)31(22-8-6-21(28-4)7-9-22)23-14-18(2)16-29-27(23)26;1-5-34-25(33)14-20-7-6-12-30(16-20)17-24(32)26-19(3)31(22-10-8-21(28-4)9-11-22)23-13-18(2)15-29-27(23)26;1-4-28-24(33)15-19-14-22-26(29-16-19)25(23(32)17-30-12-6-5-7-13-30)18(2)31(22)21-10-8-20(27-3)9-11-21;1-18-14-23-26(28-15-18)25(19(2)31(23)22-8-6-21(27-3)7-9-22)24(32)17-30-12-10-20(11-13-30)16-29(4)5/h6-9,14,16,20H,5,10-13,15,17H2,1-3H3;8-11,13,15,20H,5-7,12,14,16-17H2,1-3H3;8-11,14,16H,4-7,12-13,15,17H2,1-2H3,(H,28,33);6-9,14-15,20H,10-13,16-17H2,1-2,4-5H3.

What are the key properties of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide?

2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide has a molecular weight of 1790.24 g/mol, XLogP of 18.96, 27 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide is sourced from PubChem (CID 158405566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).