1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide

C24H22IN4O3- — CID 163943033

About 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide

1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 163943033) has the molecular formula C24H22IN4O3- and a molecular weight of 541.37 g/mol. Its IUPAC name is 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
• PubChem CID: 163943033
• Molecular Formula: C24H22IN4O3-
• Molecular Weight: 541.37 g/mol
• Exact Mass: 541.07
• IUPAC Name: 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
• SMILES: CC1=IN([O-])C=C(c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)C=C1
• InChI: InChI=1S/C24H22IN4O3/c1-15(2)27-24(31)21-14-28(23-20(22(21)30)8-5-11-26-23)19-7-4-6-17(12-19)18-10-9-16(3)25-29(32)13-18/h4-15H,1-3H3,(H,27,31)/q-1
• InChIKey: RSRSNLILYMIKDJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.37
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide (CID 163943033) is 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide is CC1=IN([O-])C=C(c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)C=C1.

What is the InChIKey of 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?

The InChIKey is RSRSNLILYMIKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN4O3/c1-15(2)27-24(31)21-14-28(23-20(22(21)30)8-5-11-26-23)19-7-4-6-17(12-19)18-10-9-16(3)25-29(32)13-18/h4-15H,1-3H3,(H,27,31)/q-1.

What are the key properties of 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide?

1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 541.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(7-methyl-2-oxido-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 163943033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).