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

C79H90N14O5 — CID 163672214

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

N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 163672214) has the molecular formula C79H90N14O5 and a molecular weight of 1315.68 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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 163672214
• Molecular Formula: C79H90N14O5
• Molecular Weight: 1315.68 g/mol
• Exact Mass: 1314.72
• 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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: [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)c3nc(C)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC)cc32)cc1
• InChI: InChI=1S/C30H37N5O2.C26H29N5O2.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;1-4-28-24(33)15-19-14-22-26(29-16-19)25(23(32)17-30-12-6-5-7-13-30)18(2)31(22)21-10-8-20(27-3)9-11-21;1-16-7-12-20-23(25-16)22(21(28)15-26-13-5-4-6-14-26)17(2)27(20)19-10-8-18(24-3)9-11-19/h12-15,19H,6-11,16-18,20H2,1-4H3;8-11,14,16H,4-7,12-13,15,17H2,1-2H3,(H,28,33);7-12H,4-6,13-15H2,1-2H3
• InChIKey: JDNUYQGVHQXGKD-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 176.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.68
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 163672214) is N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is [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)c3nc(C)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCC)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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is JDNUYQGVHQXGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2.C26H29N5O2.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;1-4-28-24(33)15-19-14-22-26(29-16-19)25(23(32)17-30-12-6-5-7-13-30)18(2)31(22)21-10-8-20(27-3)9-11-21;1-16-7-12-20-23(25-16)22(21(28)15-26-13-5-4-6-14-26)17(2)27(20)19-10-8-18(24-3)9-11-19/h12-15,19H,6-11,16-18,20H2,1-4H3;8-11,14,16H,4-7,12-13,15,17H2,1-2H3,(H,28,33);7-12H,4-6,13-15H2,1-2H3.

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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

N,N-diethyl-3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1315.68 g/mol, XLogP of 14.76, 20 rotatable bonds, 1 hydrogen bond donors, and 14 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;N-ethyl-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;1-[1-(4-isocyanophenyl)-2,5-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 163672214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).