[2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate

C35H36N4O9 — CID 19837168

IUPAC[2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(-c2oc3ccccc3c(=O)c2C(=O)NCCCCN2CCN(c3ccccn3)CC2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C35H36N4O9/c1-22(40)45-28-20-25(21-29(46-23(2)41)34(28)47-24(3)42)33-31(32(43)26-10-4-5-11-27(26)48-33)35(44)37-14-8-9-15-38-16-18-39(19-17-38)30-12-6-7-13-36-30/h4-7,10-13,20-21H,8-9,14-19H2,1-3H3,(H,37,44)
InChIKeyONHOEFGTQKCPAT-UHFFFAOYSA-N
MW656.69 g/mol
LogP3.96
Rot. Bonds11

About [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate

[2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate (PubChem CID 19837168) has the molecular formula C35H36N4O9 and a molecular weight of 656.69 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate
PubChem CID19837168
Molecular FormulaC35H36N4O9
Molecular Weight656.69 g/mol
Exact Mass656.25
IUPAC Name[2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(-c2oc3ccccc3c(=O)c2C(=O)NCCCCN2CCN(c3ccccn3)CC2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C35H36N4O9/c1-22(40)45-28-20-25(21-29(46-23(2)41)34(28)47-24(3)42)33-31(32(43)26-10-4-5-11-27(26)48-33)35(44)37-14-8-9-15-38-16-18-39(19-17-38)30-12-6-7-13-36-30/h4-7,10-13,20-21H,8-9,14-19H2,1-3H3,(H,37,44)
InChIKeyONHOEFGTQKCPAT-UHFFFAOYSA-N
XLogP3.96
TPSA157.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.69
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate (CID 19837168) is [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate is CC(=O)Oc1cc(-c2oc3ccccc3c(=O)c2C(=O)NCCCCN2CCN(c3ccccn3)CC2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate?
The InChIKey is ONHOEFGTQKCPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O9/c1-22(40)45-28-20-25(21-29(46-23(2)41)34(28)47-24(3)42)33-31(32(43)26-10-4-5-11-27(26)48-33)35(44)37-14-8-9-15-38-16-18-39(19-17-38)30-12-6-7-13-36-30/h4-7,10-13,20-21H,8-9,14-19H2,1-3H3,(H,37,44).
What are the key properties of [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate?
[2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate has a molecular weight of 656.69 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[4-oxo-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butylcarbamoyl]chromen-2-yl]phenyl] acetate is sourced from PubChem (CID 19837168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).