2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C25H30N6O4 — CID 142796630

About 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 142796630) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 142796630
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: COC(OC)c1ccc2c(n1)N(C(N)=O)C(c1cc(OC3CN4CCC3CC4)c(C#N)cn1)CC2
• InChI: InChI=1S/C25H30N6O4/c1-33-24(34-2)18-5-3-16-4-6-20(31(25(27)32)23(16)29-18)19-11-21(17(12-26)13-28-19)35-22-14-30-9-7-15(22)8-10-30/h3,5,11,13,15,20,22,24H,4,6-10,14H2,1-2H3,(H2,27,32)
• InChIKey: DFJIOXLENAZILH-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 126.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 142796630) is 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COC(OC)c1ccc2c(n1)N(C(N)=O)C(c1cc(OC3CN4CCC3CC4)c(C#N)cn1)CC2.

What is the InChIKey of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is DFJIOXLENAZILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-33-24(34-2)18-5-3-16-4-6-20(31(25(27)32)23(16)29-18)19-11-21(17(12-26)13-28-19)35-22-14-30-9-7-15(22)8-10-30/h3,5,11,13,15,20,22,24H,4,6-10,14H2,1-2H3,(H2,27,32).

What are the key properties of 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-cyano-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 142796630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).