2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid

C37H33N3O8 — CID 102403956

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid (PubChem CID 102403956) has the molecular formula C37H33N3O8 and a molecular weight of 647.68 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid
• PubChem CID: 102403956
• Molecular Formula: C37H33N3O8
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.23
• IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid
• SMILES: Cc1cc(CC#CCNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c[nH]c1=O
• InChI: InChI=1S/C37H33N3O8/c1-22-17-23(21-40-35(22)44)7-4-6-15-38-33(43)8-3-2-5-16-39-36(45)24-9-12-27(30(18-24)37(46)47)34-28-13-10-25(41)19-31(28)48-32-20-26(42)11-14-29(32)34/h9-14,17-21,41H,2-3,5,7-8,15-16H2,1H3,(H,38,43)(H,39,45)(H,40,44)(H,46,47)
• InChIKey: YZAOPEHANJPKEI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 178.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid?

The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid (CID 102403956) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid is Cc1cc(CC#CCNC(=O)CCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c[nH]c1=O.

What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid?

The InChIKey is YZAOPEHANJPKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O8/c1-22-17-23(21-40-35(22)44)7-4-6-15-38-33(43)8-3-2-5-16-39-36(45)24-9-12-27(30(18-24)37(46)47)34-28-13-10-25(41)19-31(28)48-32-20-26(42)11-14-29(32)34/h9-14,17-21,41H,2-3,5,7-8,15-16H2,1H3,(H,38,43)(H,39,45)(H,40,44)(H,46,47).

What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid?

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid has a molecular weight of 647.68 g/mol, XLogP of 4.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 102403956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).