2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C101H112N18O7 — CID 163500136

About 2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 163500136) has the molecular formula C101H112N18O7 and a molecular weight of 1690.13 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;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 163500136
• Molecular Formula: C101H112N18O7
• Molecular Weight: 1690.13 g/mol
• Exact Mass: 1688.90
• IUPAC Name: 2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• 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)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CN4CCCC4)cc32)cc1
• InChI: InChI=1S/C27H31N5O.C27H30N4O3.C24H27N5O.C23H24N4O2/c1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30;1-5-34-25(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;1-16-12-21-24(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;1-15-12-20-23(25-13-15)22(21(29)14-26-10-8-19(28)9-11-26)16(2)27(20)18-6-4-17(24-3)5-7-18/h8-11,16-17H,3-7,12-15,18-19H2,1H3;6-9,14,16,20H,5,10-13,15,17H2,1-3H3;4-7,12,14,18H,8-11,13,15,25H2,1-2H3;4-7,12-13,19,28H,8-11,14H2,1-2H3
• InChIKey: CUALBOJLKYXWKM-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 245.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.13
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 163500136) is 2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

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;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone 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)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CN4CCCC4)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;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is CUALBOJLKYXWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O.C27H30N4O3.C24H27N5O.C23H24N4O2/c1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30;1-5-34-25(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;1-16-12-21-24(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;1-15-12-20-23(25-13-15)22(21(29)14-26-10-8-19(28)9-11-26)16(2)27(20)18-6-4-17(24-3)5-7-18/h8-11,16-17H,3-7,12-15,18-19H2,1H3;6-9,14,16,20H,5,10-13,15,17H2,1-3H3;4-7,12,14,18H,8-11,13,15,25H2,1-2H3;4-7,12-13,19,28H,8-11,14H2,1-2H3.

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;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

2-[4-(aminomethyl)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-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1690.13 g/mol, XLogP of 18.07, 22 rotatable bonds, 2 hydrogen bond donors, and 21 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;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetate;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 163500136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).