[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate

C25H30N2O5 — CID 123459002

IUPAC[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(C=CC3(OC=O)CCC(=O)CC3)cc2n1
InChIInChI=1S/C25H30N2O5/c1-17(26-23(30)32-24(2,3)4)21-8-7-19-6-5-18(15-22(19)27-21)9-12-25(31-16-28)13-10-20(29)11-14-25/h5-9,12,15-17H,10-11,13-14H2,1-4H3,(H,26,30)/t17-/m1/s1
InChIKeyXOMLUVFGOMLCIK-QGZVFWFLSA-N
MW438.52 g/mol
LogP4.89
Rot. Bonds6

About [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate

[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate (PubChem CID 123459002) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate.

Molecular Properties

Compound Name[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate
PubChem CID123459002
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(C=CC3(OC=O)CCC(=O)CC3)cc2n1
InChIInChI=1S/C25H30N2O5/c1-17(26-23(30)32-24(2,3)4)21-8-7-19-6-5-18(15-22(19)27-21)9-12-25(31-16-28)13-10-20(29)11-14-25/h5-9,12,15-17H,10-11,13-14H2,1-4H3,(H,26,30)/t17-/m1/s1
InChIKeyXOMLUVFGOMLCIK-QGZVFWFLSA-N
XLogP4.89
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
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
ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
CID 118175814
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
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
tert-butyl N-[1-(1,8-naphthyridin-2-yl)ethyl]carbamate
CID 57185264
4-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 123938250
tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
CID 164556232

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate?
The IUPAC name of [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate (CID 123459002) is [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate.
What is the SMILES notation for [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate?
The canonical SMILES for [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(C=CC3(OC=O)CCC(=O)CC3)cc2n1.
What is the InChIKey of [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate?
The InChIKey is XOMLUVFGOMLCIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-17(26-23(30)32-24(2,3)4)21-8-7-19-6-5-18(15-22(19)27-21)9-12-25(31-16-28)13-10-20(29)11-14-25/h5-9,12,15-17H,10-11,13-14H2,1-4H3,(H,26,30)/t17-/m1/s1.
What are the key properties of [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate?
[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate has a molecular weight of 438.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate is sourced from PubChem (CID 123459002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).