2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide

C72H80ClN13O5 — CID 163466699

About 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide

2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide (PubChem CID 163466699) has the molecular formula C72H80ClN13O5 and a molecular weight of 1242.97 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide
• PubChem CID: 163466699
• Molecular Formula: C72H80ClN13O5
• Molecular Weight: 1242.97 g/mol
• Exact Mass: 1241.61
• IUPAC Name: 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide
• SMILES: Cc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N(C)CC)cc32)cc1
• InChI: InChI=1S/C27H31N5O2.C24H27N5O.C21H22ClN3O2/c1-5-30(4)25(34)16-20-15-23-27(29-17-20)26(24(33)18-31-13-7-6-8-14-31)19(2)32(23)22-11-9-21(28-3)10-12-22;1-16-12-21-24(27-14-16)23(22(30)15-28-10-8-18(13-25)9-11-28)17(2)29(21)20-6-4-19(26-3)5-7-20;1-14-20(19(27)13-24-11-8-17(26)9-12-24)21-18(3-2-10-23-21)25(14)16-6-4-15(22)5-7-16/h9-12,15,17H,5-8,13-14,16,18H2,1-2,4H3;4-7,12,14,18H,8-11,13,15,25H2,1-2H3;2-7,10,17,26H,8-9,11-13H2,1H3
• InChIKey: BTFHNHAZIXDBJU-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 189.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.97
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide?

The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide (CID 163466699) is 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide is Cc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)N(C)CC)cc32)cc1.

What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide?

The InChIKey is BTFHNHAZIXDBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C24H27N5O.C21H22ClN3O2/c1-5-30(4)25(34)16-20-15-23-27(29-17-20)26(24(33)18-31-13-7-6-8-14-31)19(2)32(23)22-11-9-21(28-3)10-12-22;1-16-12-21-24(27-14-16)23(22(30)15-28-10-8-18(13-25)9-11-28)17(2)29(21)20-6-4-19(26-3)5-7-20;1-14-20(19(27)13-24-11-8-17(26)9-12-24)21-18(3-2-10-23-21)25(14)16-6-4-15(22)5-7-16/h9-12,15,17H,5-8,13-14,16,18H2,1-2,4H3;4-7,12,14,18H,8-11,13,15,25H2,1-2H3;2-7,10,17,26H,8-9,11-13H2,1H3.

What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide?

2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide has a molecular weight of 1242.97 g/mol, XLogP of 12.25, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-methylacetamide is sourced from PubChem (CID 163466699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).