1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide

C76H81BrN14O6 — CID 167665456

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 167665456) has the molecular formula C76H81BrN14O6 and a molecular weight of 1366.48 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
• PubChem CID: 167665456
• Molecular Formula: C76H81BrN14O6
• Molecular Weight: 1366.48 g/mol
• Exact Mass: 1364.56
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NC4CC4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@@H](C)CCC[C@@H]3C)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/C27H29N5O2.C25H27N5O3.C24H25BrN4O/c1-18-26(24(33)17-31-12-4-3-5-13-31)27-23(32(18)22-10-8-20(28-2)9-11-22)14-19(16-29-27)15-25(34)30-21-6-7-21;1-16-24(22(32)15-29-11-9-20(31)10-12-29)25-21(13-17(14-28-25)3-8-23(26)33)30(16)19-6-4-18(27-2)5-7-19;1-15-6-5-7-16(2)28(15)14-22(30)23-17(3)29(20-10-8-19(26-4)9-11-20)21-12-18(25)13-27-24(21)23/h8-11,14,16,21H,3-7,12-13,15,17H2,1H3,(H,30,34);4-7,13-14,20,31H,3,8-12,15H2,1H3,(H2,26,33);8-13,15-16H,5-7,14H2,1-3H3/t;;15-,16-/m..0/s1
• InChIKey: SOLQKWVQJVCSCV-JMPOMCEPSA-N
• XLogP: 13.41
• TPSA: 219.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.48
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	3
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 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 167665456) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NC4CC4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@@H](C)CCC[C@@H]3C)c3ncc(Br)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

The InChIKey is SOLQKWVQJVCSCV-JMPOMCEPSA-N. The full InChI is InChI=1S/C27H29N5O2.C25H27N5O3.C24H25BrN4O/c1-18-26(24(33)17-31-12-4-3-5-13-31)27-23(32(18)22-10-8-20(28-2)9-11-22)14-19(16-29-27)15-25(34)30-21-6-7-21;1-16-24(22(32)15-29-11-9-20(31)10-12-29)25-21(13-17(14-28-25)3-8-23(26)33)30(16)19-6-4-18(27-2)5-7-19;1-15-6-5-7-16(2)28(15)14-22(30)23-17(3)29(20-10-8-19(26-4)9-11-20)21-12-18(25)13-27-24(21)23/h8-11,14,16,21H,3-7,12-13,15,17H2,1H3,(H,30,34);4-7,13-14,20,31H,3,8-12,15H2,1H3,(H2,26,33);8-13,15-16H,5-7,14H2,1-3H3/t;;15-,16-/m..0/s1.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide has a molecular weight of 1366.48 g/mol, XLogP of 13.41, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone;N-cyclopropyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 167665456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).