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

C34H35N5O6 — CID 10974101

IUPAC3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O
InChIInChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
InChIKeyNXDKJWPLVWUKRS-UHFFFAOYSA-N
MW609.68 g/mol
LogP4.22
Rot. Bonds10

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

3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 10974101) has the molecular formula C34H35N5O6 and a molecular weight of 609.68 g/mol. Its IUPAC name is 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID10974101
Molecular FormulaC34H35N5O6
Molecular Weight609.68 g/mol
Exact Mass609.26
IUPAC Name3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O
InChIInChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41)
InChIKeyNXDKJWPLVWUKRS-UHFFFAOYSA-N
XLogP4.22
TPSA127.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide (CID 10974101) is 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O.
What is the InChIKey of 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is NXDKJWPLVWUKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6/c1-23-31(40)26-12-8-13-27(33(26)44-32(23)25-10-4-3-5-11-25)34(41)35-16-9-17-37-18-20-38(21-19-37)29-14-6-7-15-30(29)43-22-28-24(2)39(42)45-36-28/h3-8,10-15H,9,16-22H2,1-2H3,(H,35,41).
What are the key properties of 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide?
3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[4-[2-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]piperazin-1-yl]propyl]-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 10974101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).