2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C24H24N4O4 — CID 176870998

About 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 176870998) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• PubChem CID: 176870998
• Molecular Formula: C24H24N4O4
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.18
• IUPAC Name: 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• SMILES: [C-]#[N+]CCOC(=O)C1=C(C)Nc2c(C)cnc(OCC)c2[C@@H]1c1ccc(C#N)cc1OC
• InChI: InChI=1S/C24H24N4O4/c1-6-31-23-21-20(17-8-7-16(12-25)11-18(17)30-5)19(24(29)32-10-9-26-4)15(3)28-22(21)14(2)13-27-23/h7-8,11,13,20,28H,6,9-10H2,1-3,5H3/t20-/m1/s1
• InChIKey: BLEWJBJZBDEKEF-HXUWFJFHSA-N
• XLogP: 3.96
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The IUPAC name of 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 176870998) is 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

What is the SMILES notation for 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The canonical SMILES for 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is [C-]#[N+]CCOC(=O)C1=C(C)Nc2c(C)cnc(OCC)c2[C@@H]1c1ccc(C#N)cc1OC.

What is the InChIKey of 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The InChIKey is BLEWJBJZBDEKEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-6-31-23-21-20(17-8-7-16(12-25)11-18(17)30-5)19(24(29)32-10-9-26-4)15(3)28-22(21)14(2)13-27-23/h7-8,11,13,20,28H,6,9-10H2,1-3,5H3/t20-/m1/s1.

What are the key properties of 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 176870998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).