1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide

C27H29N5O5 — CID 46831005

About 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide

1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide (PubChem CID 46831005) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide
• PubChem CID: 46831005
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide
• SMILES: COc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(-c3ccccc3)nn1C)cn2CCCCCC(=O)NO
• InChI: InChI=1S/C27H29N5O5/c1-31-24(16-22(29-31)18-9-5-3-6-10-18)28-27(35)21-17-32(14-8-4-7-11-25(33)30-36)23-13-12-19(37-2)15-20(23)26(21)34/h3,5-6,9-10,12-13,15-17,36H,4,7-8,11,14H2,1-2H3,(H,28,35)(H,30,33)
• InChIKey: NLXXZPSBONILNE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 127.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?

The IUPAC name of 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide (CID 46831005) is 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide is COc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(-c3ccccc3)nn1C)cn2CCCCCC(=O)NO.

What is the InChIKey of 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?

The InChIKey is NLXXZPSBONILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-31-24(16-22(29-31)18-9-5-3-6-10-18)28-27(35)21-17-32(14-8-4-7-11-25(33)30-36)23-13-12-19(37-2)15-20(23)26(21)34/h3,5-6,9-10,12-13,15-17,36H,4,7-8,11,14H2,1-2H3,(H,28,35)(H,30,33).

What are the key properties of 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide?

1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-N-(1-methyl-3-phenylpyrazol-5-yl)-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46831005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).