1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C22H27N6O4+ — CID 118038401

About 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038401) has the molecular formula C22H27N6O4+ and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
• PubChem CID: 118038401
• Molecular Formula: C22H27N6O4+
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.21
• IUPAC Name: 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
• SMILES: COCCOc1cc([N+]2(C(N)=O)CCCc3cc(CN(C)C)c(C=O)nc32)ncc1C#N
• InChI: InChI=1S/C22H26N6O4/c1-27(2)13-16-9-15-5-4-6-28(22(24)30,21(15)26-18(16)14-29)20-10-19(32-8-7-31-3)17(11-23)12-25-20/h9-10,12,14H,4-8,13H2,1-3H3,(H-,24,30)/p+1
• InChIKey: WTJORPMICMKXAB-UHFFFAOYSA-O
• XLogP: 1.91
• TPSA: 131.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?

The IUPAC name of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038401) is 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

What is the SMILES notation for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?

The canonical SMILES for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COCCOc1cc([N+]2(C(N)=O)CCCc3cc(CN(C)C)c(C=O)nc32)ncc1C#N.

What is the InChIKey of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?

The InChIKey is WTJORPMICMKXAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N6O4/c1-27(2)13-16-9-15-5-4-6-28(22(24)30,21(15)26-18(16)14-29)20-10-19(32-8-7-31-3)17(11-23)12-25-20/h9-10,12,14H,4-8,13H2,1-3H3,(H-,24,30)/p+1.

What are the key properties of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?

1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).