methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate

C24H32N2O5 — CID 130196108

IUPACmethyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
SMILESCOC[C@](C)(/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-16(25-22(28)31-23(2,3)4)19-11-10-18-9-8-17(14-20(18)26-19)12-13-24(5,15-29-6)21(27)30-7/h8-14,16H,15H2,1-7H3,(H,25,28)/b13-12+/t16-,24+/m1/s1
InChIKeyHVJFCFWRVCZCFS-VSLCWYFTSA-N
MW428.53 g/mol
LogP4.66
Rot. Bonds7

About methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate

methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate (PubChem CID 130196108) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
PubChem CID130196108
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Namemethyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
SMILESCOC[C@](C)(/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)OC
InChIInChI=1S/C24H32N2O5/c1-16(25-22(28)31-23(2,3)4)19-11-10-18-9-8-17(14-20(18)26-19)12-13-24(5,15-29-6)21(27)30-7/h8-14,16H,15H2,1-7H3,(H,25,28)/b13-12+/t16-,24+/m1/s1
InChIKeyHVJFCFWRVCZCFS-VSLCWYFTSA-N
XLogP4.66
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate with MolForge

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Related Compounds

methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
CID 118175765
ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate
CID 146244883
[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)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride
CID 86709705
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 123571782
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123780275
methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate
CID 126630142
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
methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate
CID 138507325
tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate?
The IUPAC name of 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) is methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate?
The canonical SMILES for methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate is COC[C@](C)(/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)OC.
What is the InChIKey of methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate?
The InChIKey is HVJFCFWRVCZCFS-VSLCWYFTSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-16(25-22(28)31-23(2,3)4)19-11-10-18-9-8-17(14-20(18)26-19)12-13-24(5,15-29-6)21(27)30-7/h8-14,16H,15H2,1-7H3,(H,25,28)/b13-12+/t16-,24+/m1/s1.
What are the key properties of methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate?
methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate has a molecular weight of 428.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-(methoxymethyl)-2-methyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate is sourced from PubChem (CID 130196108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).