5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

C30H36N4O3 — CID 152785935

About 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (PubChem CID 152785935) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• PubChem CID: 152785935
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• SMILES: COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C)cc1C#N
• InChI: InChI=1S/C30H36N4O3/c1-18(2)29(36)34-11-10-21(14-30(34,4)5)24-17-33(6)28-27(24)19(3)23(16-32-28)13-25(35)20-8-9-26(37-7)22(12-20)15-31/h8-9,12,16-18,21H,10-11,13-14H2,1-7H3/t21-/m1/s1
• InChIKey: RXMYSDXXHQQZRQ-OAQYLSRUSA-N
• XLogP: 5.33
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The IUPAC name of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (CID 152785935) is 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

What is the SMILES notation for 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The canonical SMILES for 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)C(C)C)C(C)(C)C4)cn3C)c2C)cc1C#N.

What is the InChIKey of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The InChIKey is RXMYSDXXHQQZRQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-18(2)29(36)34-11-10-21(14-30(34,4)5)24-17-33(6)28-27(24)19(3)23(16-32-28)13-25(35)20-8-9-26(37-7)22(12-20)15-31/h8-9,12,16-18,21H,10-11,13-14H2,1-7H3/t21-/m1/s1.

What are the key properties of 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile has a molecular weight of 500.64 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is sourced from PubChem (CID 152785935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).