1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone

C74H85ClN12O8 — CID 159650624

About 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 159650624) has the molecular formula C74H85ClN12O8 and a molecular weight of 1306.02 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone
• PubChem CID: 159650624
• Molecular Formula: C74H85ClN12O8
• Molecular Weight: 1306.02 g/mol
• Exact Mass: 1304.63
• IUPAC Name: 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone
• SMILES: COCCOc1cnc2c(C(=O)CN3CCC(CO)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[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)CN3CC[C@H](O)[C@H](O)C3)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C26H31N5O.C25H30ClN3O4.C23H24N4O3/c1-18-14-23-26(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;1-17-24(23(31)15-28-9-7-18(16-30)8-10-28)25-22(13-21(14-27-25)33-12-11-32-2)29(17)20-5-3-19(26)4-6-20;1-14-10-18-23(25-11-14)22(21(30)13-26-9-8-19(28)20(29)12-26)15(2)27(18)17-6-4-16(24-3)5-7-17/h6-9,14-15,20H,10-13,16-17H2,1-2,4-5H3;3-6,13-14,18,30H,7-12,15-16H2,1-2H3;4-7,10-11,19-20,28-29H,8-9,12-13H2,1-2H3/t;;19-,20+/m..0/s1
• InChIKey: MRNFLYFAOLDXAX-CLFCUZECSA-N
• XLogP: 11.35
• TPSA: 205.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.02
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	3
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 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 159650624) is 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone is COCCOc1cnc2c(C(=O)CN3CCC(CO)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[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)CN3CC[C@H](O)[C@H](O)C3)c3ncc(C)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

The InChIKey is MRNFLYFAOLDXAX-CLFCUZECSA-N. The full InChI is InChI=1S/C26H31N5O.C25H30ClN3O4.C23H24N4O3/c1-18-14-23-26(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;1-17-24(23(31)15-28-9-7-18(16-30)8-10-28)25-22(13-21(14-27-25)33-12-11-32-2)29(17)20-5-3-19(26)4-6-20;1-14-10-18-23(25-11-14)22(21(30)13-26-9-8-19(28)20(29)12-26)15(2)27(18)17-6-4-16(24-3)5-7-17/h6-9,14-15,20H,10-13,16-17H2,1-2,4-5H3;3-6,13-14,18,30H,7-12,15-16H2,1-2H3;4-7,10-11,19-20,28-29H,8-9,12-13H2,1-2H3/t;;19-,20+/m..0/s1.

What are the key properties of 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 1306.02 g/mol, XLogP of 11.35, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-6-(2-methoxyethoxy)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 159650624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).