2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide

C31H43N5O4 — CID 155169906

About 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide

2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 155169906) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 155169906
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide
• SMILES: CCCCCOc1cc(N2CCCN(C(c3ccnc4c3ccn4CC(=O)N(C)C)C(C)C)C2=O)ccc1OC
• InChI: InChI=1S/C31H43N5O4/c1-7-8-9-19-40-27-20-23(11-12-26(27)39-6)35-16-10-17-36(31(35)38)29(22(2)3)24-13-15-32-30-25(24)14-18-34(30)21-28(37)33(4)5/h11-15,18,20,22,29H,7-10,16-17,19,21H2,1-6H3
• InChIKey: MSCAZHFQJOHPRQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 80.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide (CID 155169906) is 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide is CCCCCOc1cc(N2CCCN(C(c3ccnc4c3ccn4CC(=O)N(C)C)C(C)C)C2=O)ccc1OC.

What is the InChIKey of 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

The InChIKey is MSCAZHFQJOHPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-7-8-9-19-40-27-20-23(11-12-26(27)39-6)35-16-10-17-36(31(35)38)29(22(2)3)24-13-15-32-30-25(24)14-18-34(30)21-28(37)33(4)5/h11-15,18,20,22,29H,7-10,16-17,19,21H2,1-6H3.

What are the key properties of 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 549.72 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155169906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).