4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid

C27H34N2O6 — CID 123446516

IUPAC4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid
SMILESCCC(C)(C)OC(=O)N1CCC(C=Cc2ccc3ccc(C(C)OC(C)=O)nc3c2)(C(=O)O)CC1
InChIInChI=1S/C27H34N2O6/c1-6-26(4,5)35-25(33)29-15-13-27(14-16-29,24(31)32)12-11-20-7-8-21-9-10-22(28-23(21)17-20)18(2)34-19(3)30/h7-12,17-18H,6,13-16H2,1-5H3,(H,31,32)
InChIKeyCNSCTUPNPRWCJZ-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.36
Rot. Bonds7

About 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid

4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid (PubChem CID 123446516) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid
PubChem CID123446516
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid
SMILESCCC(C)(C)OC(=O)N1CCC(C=Cc2ccc3ccc(C(C)OC(C)=O)nc3c2)(C(=O)O)CC1
InChIInChI=1S/C27H34N2O6/c1-6-26(4,5)35-25(33)29-15-13-27(14-16-29,24(31)32)12-11-20-7-8-21-9-10-22(28-23(21)17-20)18(2)34-19(3)30/h7-12,17-18H,6,13-16H2,1-5H3,(H,31,32)
InChIKeyCNSCTUPNPRWCJZ-UHFFFAOYSA-N
XLogP5.36
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 123938250
methyl 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-propanoylpiperidine-4-carboxylate
CID 123845261
2-methylbutan-2-yl 4-methyl-4-phenylpiperidine-1-carboxylate
CID 174192661
methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride
CID 86709705
[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate
CID 123459002
2-methylbutan-2-yl 4-[(E)-2-(3-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 89361623
tert-butyl 4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67217796
2-methylbutan-2-yl (3S)-3-methyl-3-phenylpyrrolidine-1-carboxylate
CID 174192662
(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 161138889
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid (CID 123446516) is 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid is CCC(C)(C)OC(=O)N1CCC(C=Cc2ccc3ccc(C(C)OC(C)=O)nc3c2)(C(=O)O)CC1.
What is the InChIKey of 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid?
The InChIKey is CNSCTUPNPRWCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-6-26(4,5)35-25(33)29-15-13-27(14-16-29,24(31)32)12-11-20-7-8-21-9-10-22(28-23(21)17-20)18(2)34-19(3)30/h7-12,17-18H,6,13-16H2,1-5H3,(H,31,32).
What are the key properties of 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid?
4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 123446516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).