7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one

C29H33N7O2 — CID 148809465

About 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one

7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one (PubChem CID 148809465) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one.

Molecular Properties

• Compound Name: 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one
• PubChem CID: 148809465
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCCN=[N+]=[N-])cc32)cc1
• InChI: InChI=1S/C29H33N7O2/c1-21-28(27(38)20-35-16-6-3-7-17-35)29-26(36(21)24-12-10-23(31-2)11-13-24)18-22(19-32-29)9-14-25(37)8-4-5-15-33-34-30/h10-13,18-19H,3-9,14-17,20H2,1H3
• InChIKey: OPPSOZPIURACBH-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 108.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one?

The IUPAC name of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one (CID 148809465) is 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one.

What is the SMILES notation for 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one?

The canonical SMILES for 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(=O)CCCCN=[N+]=[N-])cc32)cc1.

What is the InChIKey of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one?

The InChIKey is OPPSOZPIURACBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-21-28(27(38)20-35-16-6-3-7-17-35)29-26(36(21)24-12-10-23(31-2)11-13-24)18-22(19-32-29)9-14-25(37)8-4-5-15-33-34-30/h10-13,18-19H,3-9,14-17,20H2,1H3.

What are the key properties of 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one?

7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one has a molecular weight of 511.63 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-azido-1-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]heptan-3-one is sourced from PubChem (CID 148809465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).