N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C34H32N6O6 — CID 10348924

About N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 10348924) has the molecular formula C34H32N6O6 and a molecular weight of 620.67 g/mol. Its IUPAC name is N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• PubChem CID: 10348924
• Molecular Formula: C34H32N6O6
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.24
• IUPAC Name: N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• SMILES: Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C#N)CC3)cccc2c1=O
• InChI: InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42)
• InChIKey: QINUQIXOUYBPRY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 151.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The IUPAC name of N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 10348924) is N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

What is the SMILES notation for N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The canonical SMILES for N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C#N)CC3)cccc2c1=O.

What is the InChIKey of N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The InChIKey is QINUQIXOUYBPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O6/c1-23-31(41)25-11-7-12-26(33(25)45-32(23)24-9-3-2-4-10-24)34(42)36-15-8-16-38-17-19-39(20-18-38)28-13-5-6-14-30(28)44-22-27-29(21-35)40(43)46-37-27/h2-7,9-14H,8,15-20,22H2,1H3,(H,36,42).

What are the key properties of N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 620.67 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 10348924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).