N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C26H30N6O5S — CID 134255960

About N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 134255960) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 134255960
• Molecular Formula: C26H30N6O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: COCCSc1cc(NC(=O)N2CCCc3cc(CN(C)C(=O)[C@@H]4CCCO4)c(C=O)nc32)ncc1C#N
• InChI: InChI=1S/C26H30N6O5S/c1-31(25(34)21-6-4-8-37-21)15-18-11-17-5-3-7-32(24(17)29-20(18)16-33)26(35)30-23-12-22(38-10-9-36-2)19(13-27)14-28-23/h11-12,14,16,21H,3-10,15H2,1-2H3,(H,28,30,35)/t21-/m0/s1
• InChIKey: PEJJPMATLUMICK-NRFANRHFSA-N
• XLogP: 3.02
• TPSA: 137.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 134255960) is N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COCCSc1cc(NC(=O)N2CCCc3cc(CN(C)C(=O)[C@@H]4CCCO4)c(C=O)nc32)ncc1C#N.

What is the InChIKey of N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is PEJJPMATLUMICK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-31(25(34)21-6-4-8-37-21)15-18-11-17-5-3-7-32(24(17)29-20(18)16-33)26(35)30-23-12-22(38-10-9-36-2)19(13-27)14-28-23/h11-12,14,16,21H,3-10,15H2,1-2H3,(H,28,30,35)/t21-/m0/s1.

What are the key properties of N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[[methyl-[(2S)-oxolane-2-carbonyl]amino]methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 134255960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).