[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate

C22H17ClN2O6 — CID 37235013

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cc3cc(Cl)ccc3nc1C)OCO2
InChIInChI=1S/C22H17ClN2O6/c1-11-15(6-13-5-14(23)3-4-17(13)24-11)22(28)29-9-21(27)25-18-8-20-19(30-10-31-20)7-16(18)12(2)26/h3-8H,9-10H2,1-2H3,(H,25,27)
InChIKeyRQOJENNNKNFLRD-UHFFFAOYSA-N
MW440.84 g/mol
LogP3.92
Rot. Bonds5

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate (PubChem CID 37235013) has the molecular formula C22H17ClN2O6 and a molecular weight of 440.84 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
PubChem CID37235013
Molecular FormulaC22H17ClN2O6
Molecular Weight440.84 g/mol
Exact Mass440.08
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cc3cc(Cl)ccc3nc1C)OCO2
InChIInChI=1S/C22H17ClN2O6/c1-11-15(6-13-5-14(23)3-4-17(13)24-11)22(28)29-9-21(27)25-18-8-20-19(30-10-31-20)7-16(18)12(2)26/h3-8H,9-10H2,1-2H3,(H,25,27)
InChIKeyRQOJENNNKNFLRD-UHFFFAOYSA-N
XLogP3.92
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,6-dimethylquinoline-3-carboxamide
CID 51283741
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676127
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31189356
N-(6-acetyl-1,3-benzodioxol-5-yl)-6-methoxy-2-methylquinoline-3-carboxamide
CID 33076586
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793688
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660765

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate (CID 37235013) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cc3cc(Cl)ccc3nc1C)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
The InChIKey is RQOJENNNKNFLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O6/c1-11-15(6-13-5-14(23)3-4-17(13)24-11)22(28)29-9-21(27)25-18-8-20-19(30-10-31-20)7-16(18)12(2)26/h3-8H,9-10H2,1-2H3,(H,25,27).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate has a molecular weight of 440.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 37235013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).