ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate

C26H35N3O4 — CID 146244883

IUPACethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)CCNCC1
InChIInChI=1S/C26H35N3O4/c1-6-32-23(30)26(13-15-27-16-14-26)12-11-19-7-8-20-9-10-21(29-22(20)17-19)18(2)28-24(31)33-25(3,4)5/h7-12,17-18,27H,6,13-16H2,1-5H3,(H,28,31)/b12-11+/t18-/m1/s1
InChIKeySWAPRPCACOOSCP-IENJSVCTSA-N
MW453.58 g/mol
LogP4.77
Rot. Bonds6

About ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate

ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate (PubChem CID 146244883) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate
PubChem CID146244883
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nameethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)CCNCC1
InChIInChI=1S/C26H35N3O4/c1-6-32-23(30)26(13-15-27-16-14-26)12-11-19-7-8-20-9-10-21(29-22(20)17-19)18(2)28-24(31)33-25(3,4)5/h7-12,17-18,27H,6,13-16H2,1-5H3,(H,28,31)/b12-11+/t18-/m1/s1
InChIKeySWAPRPCACOOSCP-IENJSVCTSA-N
XLogP4.77
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate with MolForge

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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
[1-[2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-4-oxocyclohexyl] formate
CID 123459002
ethyl 4-oxo-1-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]cyclohexane-1-carboxylate
CID 118175814
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-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,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-[2-(2,2-dimethyloxan-4-yl)ethenyl]quinolin-2-yl]ethyl]carbamate
CID 123380315
methyl 4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-propanoylpiperidine-4-carboxylate
CID 123845261
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
4-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 123938250
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate (CID 146244883) is ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate is CCOC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)CCNCC1.
What is the InChIKey of ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate?
The InChIKey is SWAPRPCACOOSCP-IENJSVCTSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-6-32-23(30)26(13-15-27-16-14-26)12-11-19-7-8-20-9-10-21(29-22(20)17-19)18(2)28-24(31)33-25(3,4)5/h7-12,17-18,27H,6,13-16H2,1-5H3,(H,28,31)/b12-11+/t18-/m1/s1.
What are the key properties of ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate?
ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate is sourced from PubChem (CID 146244883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).