N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one

C106H120FN17O7 — CID 158720174

About N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one

N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one (PubChem CID 158720174) has the molecular formula C106H120FN17O7 and a molecular weight of 1763.24 g/mol. Its IUPAC name is N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one.

Molecular Properties

• Compound Name: N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one
• PubChem CID: 158720174
• Molecular Formula: C106H120FN17O7
• Molecular Weight: 1763.24 g/mol
• Exact Mass: 1761.95
• IUPAC Name: N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(F)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)N(CC)CC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCC(C)OC)cc32)cc1
• InChI: InChI=1S/C30H37N5O2.C30H36N4O3.C23H23FN4O.C23H24N4O/c1-6-34(7-2)28(37)16-11-23-19-26-30(32-21(23)3)29(27(36)20-33-17-9-8-10-18-33)22(4)35(26)25-14-12-24(31-5)13-15-25;1-21(37-4)8-14-26(35)15-9-23-18-27-30(32-19-23)29(28(36)20-33-16-6-5-7-17-33)22(2)34(27)25-12-10-24(31-3)11-13-25;1-15-12-20-23(26-13-15)22(21(29)14-27-10-8-17(24)9-11-27)16(2)28(20)19-6-4-18(25-3)5-7-19;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h12-15,19H,6-11,16-18,20H2,1-4H3;10-13,18-19,21H,5-9,14-17,20H2,1-2,4H3;4-7,12-13,17H,8-11,14H2,1-2H3;7-10,13-14H,4-6,11-12,15H2,1-2H3
• InChIKey: IJUVPIAEZDDDNI-UHFFFAOYSA-N
• XLogP: 21.20
• TPSA: 216.57 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.24
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?

The IUPAC name of N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one (CID 158720174) is N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one.

What is the SMILES notation for N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?

The canonical SMILES for N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(F)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)N(CC)CC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCC(C)OC)cc32)cc1.

What is the InChIKey of N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?

The InChIKey is IJUVPIAEZDDDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2.C30H36N4O3.C23H23FN4O.C23H24N4O/c1-6-34(7-2)28(37)16-11-23-19-26-30(32-21(23)3)29(27(36)20-33-17-9-8-10-18-33)22(4)35(26)25-14-12-24(31-5)13-15-25;1-21(37-4)8-14-26(35)15-9-23-18-27-30(32-19-23)29(28(36)20-33-16-6-5-7-17-33)22(2)34(27)25-12-10-24(31-3)11-13-25;1-15-12-20-23(26-13-15)22(21(29)14-27-10-8-17(24)9-11-27)16(2)28(20)19-6-4-18(25-3)5-7-19;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h12-15,19H,6-11,16-18,20H2,1-4H3;10-13,18-19,21H,5-9,14-17,20H2,1-2,4H3;4-7,12-13,17H,8-11,14H2,1-2H3;7-10,13-14H,4-6,11-12,15H2,1-2H3.

What are the key properties of N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one?

N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one has a molecular weight of 1763.24 g/mol, XLogP of 21.20, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;2-(4-fluoropiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-6-methoxyheptan-3-one is sourced from PubChem (CID 158720174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).