5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid

C23H28N2O6 — CID 118175765

IUPAC5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)COCOC3)cc2n1
InChIInChI=1S/C23H28N2O6/c1-15(24-21(28)31-22(2,3)4)18-8-7-17-6-5-16(11-19(17)25-18)9-10-23(20(26)27)12-29-14-30-13-23/h5-11,15H,12-14H2,1-4H3,(H,24,28)(H,26,27)/b10-9+/t15-/m1/s1
InChIKeyLUCMDBVNPZBBAF-BOLDSZDNSA-N
MW428.49 g/mol
LogP3.91
Rot. Bonds5

About 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid

5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid (PubChem CID 118175765) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
PubChem CID118175765
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)COCOC3)cc2n1
InChIInChI=1S/C23H28N2O6/c1-15(24-21(28)31-22(2,3)4)18-8-7-17-6-5-16(11-19(17)25-18)9-10-23(20(26)27)12-29-14-30-13-23/h5-11,15H,12-14H2,1-4H3,(H,24,28)(H,26,27)/b10-9+/t15-/m1/s1
InChIKeyLUCMDBVNPZBBAF-BOLDSZDNSA-N
XLogP3.91
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate
CID 146244883
methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate
CID 123459002
tert-butyl N-[1-[7-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate
CID 123380315
methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 130196108
tert-butyl N-[1-(7-bromonaphthalen-2-yl)ethyl]carbamate;1-ethenyl-4-methoxycyclohexane-1-carboxylic acid;ethyl 1-ethenyl-4-methoxycyclohexane-1-carboxylate;4-methoxy-1-[(E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid
CID 161139510
4-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 123938250
6-[(E)-2-[2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxepane-6-carboxylic acid
CID 86706121
4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid
CID 123446516
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,4-dioxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134227359
tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[2-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-2-carbonyl]oxybutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706092

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?
The IUPAC name of 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid (CID 118175765) is 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid is C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)COCOC3)cc2n1.
What is the InChIKey of 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?
The InChIKey is LUCMDBVNPZBBAF-BOLDSZDNSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-15(24-21(28)31-22(2,3)4)18-8-7-17-6-5-16(11-19(17)25-18)9-10-23(20(26)27)12-29-14-30-13-23/h5-11,15H,12-14H2,1-4H3,(H,24,28)(H,26,27)/b10-9+/t15-/m1/s1.
What are the key properties of 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid?
5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid is sourced from PubChem (CID 118175765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).