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

C25H30N6O4S — CID 139465559

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

N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[(3-methylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 139465559) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[(3-methylmorpholin-4-yl)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-[(3-methylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 139465559
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[(3-methylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: COCCSc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4C)c(C=O)nc32)ncc1C#N
• InChI: InChI=1S/C25H30N6O4S/c1-17-16-35-7-6-30(17)14-19-10-18-4-3-5-31(24(18)28-21(19)15-32)25(33)29-23-11-22(36-9-8-34-2)20(12-26)13-27-23/h10-11,13,15,17H,3-9,14,16H2,1-2H3,(H,27,29,33)
• InChIKey: YQOHDJFWDXNMRI-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 120.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.10
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-[(3-methylmorpholin-4-yl)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-[(3-methylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 139465559) is N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[(3-methylmorpholin-4-yl)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-[(3-methylmorpholin-4-yl)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-[(3-methylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COCCSc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4C)c(C=O)nc32)ncc1C#N.

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

The InChIKey is YQOHDJFWDXNMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-17-16-35-7-6-30(17)14-19-10-18-4-3-5-31(24(18)28-21(19)15-32)25(33)29-23-11-22(36-9-8-34-2)20(12-26)13-27-23/h10-11,13,15,17H,3-9,14,16H2,1-2H3,(H,27,29,33).

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

N-[5-cyano-4-(2-methoxyethylsulfanyl)-2-pyridinyl]-7-formyl-6-[(3-methylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 3.10, 8 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-[(3-methylmorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 139465559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).