4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide

C34H34N6O7 — CID 10394346

IUPAC4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O
InChIInChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
InChIKeyUYZCRXKULSDXTA-UHFFFAOYSA-N
MW638.68 g/mol
LogP3.01
Rot. Bonds11

About 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide

4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide (PubChem CID 10394346) has the molecular formula C34H34N6O7 and a molecular weight of 638.68 g/mol. Its IUPAC name is 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
PubChem CID10394346
Molecular FormulaC34H34N6O7
Molecular Weight638.68 g/mol
Exact Mass638.25
IUPAC Name4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O
InChIInChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43)
InChIKeyUYZCRXKULSDXTA-UHFFFAOYSA-N
XLogP3.01
TPSA171.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.68
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The IUPAC name of 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide (CID 10394346) is 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide.
What is the SMILES notation for 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The canonical SMILES for 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O.
What is the InChIKey of 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The InChIKey is UYZCRXKULSDXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O7/c1-22-30(41)24-11-7-12-25(32(24)46-31(22)23-9-3-2-4-10-23)34(43)36-15-8-16-38-17-19-39(20-18-38)27-13-5-6-14-28(27)45-21-26-29(33(35)42)40(44)47-37-26/h2-7,9-14H,8,15-21H2,1H3,(H2,35,42)(H,36,43).
What are the key properties of 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide has a molecular weight of 638.68 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propyl]piperazin-1-yl]phenoxy]methyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide is sourced from PubChem (CID 10394346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).