1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C27H31N5O — CID 140752327

About 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 140752327) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 140752327
• Molecular Formula: C27H31N5O
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.25
• IUPAC Name: 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CN4CCCC4)cc32)cc1
• InChI: InChI=1S/C27H31N5O/c1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30/h8-11,16-17H,3-7,12-15,18-19H2,1H3
• InChIKey: XUYFNPRZVZIJDT-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 45.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 140752327) is 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CN4CCCC4)cc32)cc1.

What is the InChIKey of 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is XUYFNPRZVZIJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30/h8-11,16-17H,3-7,12-15,18-19H2,1H3.

What are the key properties of 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 441.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 140752327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).