1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C27H34N8O6S — CID 146345295

About 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146345295) has the molecular formula C27H34N8O6S and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146345295
• Molecular Formula: C27H34N8O6S
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.23
• IUPAC Name: 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: C/N=C(\SN)n1cc(C(=O)O)c(=O)c2c(C)cc(N3CC(C(=O)Nc4ccc(N(C)CCOCCOC)cn4)C3)nc21
• InChI: InChI=1S/C27H34N8O6S/c1-16-11-21(32-24-22(16)23(36)19(26(38)39)15-35(24)27(29-2)42-28)34-13-17(14-34)25(37)31-20-6-5-18(12-30-20)33(3)7-8-41-10-9-40-4/h5-6,11-12,15,17H,7-10,13-14,28H2,1-4H3,(H,38,39)(H,30,31,37)/b29-27-
• InChIKey: QSPWCCBWUIRVML-OHYPFYFLSA-N
• XLogP: 1.41
• TPSA: 177.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 146345295) is 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is C/N=C(\SN)n1cc(C(=O)O)c(=O)c2c(C)cc(N3CC(C(=O)Nc4ccc(N(C)CCOCCOC)cn4)C3)nc21.

What is the InChIKey of 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is QSPWCCBWUIRVML-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H34N8O6S/c1-16-11-21(32-24-22(16)23(36)19(26(38)39)15-35(24)27(29-2)42-28)34-13-17(14-34)25(37)31-20-6-5-18(12-30-20)33(3)7-8-41-10-9-40-4/h5-6,11-12,15,17H,7-10,13-14,28H2,1-4H3,(H,38,39)(H,30,31,37)/b29-27-.

What are the key properties of 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 598.69 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(C-aminosulfanyl-N-methylcarbonimidoyl)-7-[3-[[5-[2-(2-methoxyethoxy)ethyl-methylamino]-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146345295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).