2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide

C28H30ClN3O6 — CID 22713939

IUPAC2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CC2CCCC(n3c(=O)c4c(C)noc4c4c(Cl)cccc43)C2)cc(OC)c1OC
InChIInChI=1S/C28H30ClN3O6/c1-15-24-27(38-31-15)25-19(29)9-6-10-20(25)32(28(24)34)18-8-5-7-16(11-18)12-23(33)30-17-13-21(35-2)26(37-4)22(14-17)36-3/h6,9-10,13-14,16,18H,5,7-8,11-12H2,1-4H3,(H,30,33)
InChIKeyWUGPMCLBPBFMHZ-UHFFFAOYSA-N
MW540.02 g/mol
LogP5.89
Rot. Bonds7

About 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 22713939) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID22713939
Molecular FormulaC28H30ClN3O6
Molecular Weight540.02 g/mol
Exact Mass539.18
IUPAC Name2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CC2CCCC(n3c(=O)c4c(C)noc4c4c(Cl)cccc43)C2)cc(OC)c1OC
InChIInChI=1S/C28H30ClN3O6/c1-15-24-27(38-31-15)25-19(29)9-6-10-20(25)32(28(24)34)18-8-5-7-16(11-18)12-23(33)30-17-13-21(35-2)26(37-4)22(14-17)36-3/h6,9-10,13-14,16,18H,5,7-8,11-12H2,1-4H3,(H,30,33)
InChIKeyWUGPMCLBPBFMHZ-UHFFFAOYSA-N
XLogP5.89
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 22713939) is 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CC2CCCC(n3c(=O)c4c(C)noc4c4c(Cl)cccc43)C2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is WUGPMCLBPBFMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c1-15-24-27(38-31-15)25-19(29)9-6-10-20(25)32(28(24)34)18-8-5-7-16(11-18)12-23(33)30-17-13-21(35-2)26(37-4)22(14-17)36-3/h6,9-10,13-14,16,18H,5,7-8,11-12H2,1-4H3,(H,30,33).
What are the key properties of 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 540.02 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 22713939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).