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

C65H90BrN3O13 — CID 161139510

IUPACtert-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
SMILESC=CC1(C(=O)O)CCC(OC)CC1.C=CC1(C(=O)OCC)CCC(OC)CC1.CC(NC(=O)OC(C)(C)C)c1ccc2ccc(Br)cc2c1.COC1CCC(/C=C/c2ccc3ccc(C(C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O)CC1
InChIInChI=1S/C26H34N2O5.C17H20BrNO2.C12H20O3.C10H16O3/c1-17(27-24(31)33-25(2,3)4)21-9-8-19-7-6-18(16-22(19)28-21)10-13-26(23(29)30)14-11-20(32-5)12-15-26;1-11(19-16(20)21-17(2,3)4)13-6-5-12-7-8-15(18)10-14(12)9-13;1-4-12(11(13)15-5-2)8-6-10(14-3)7-9-12;1-3-10(9(11)12)6-4-8(13-2)5-7-10/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3,(H,27,31)(H,29,30);5-11H,1-4H3,(H,19,20);4,10H,1,5-9H2,2-3H3;3,8H,1,4-7H2,2H3,(H,11,12)/b13-10+;;;
InChIKeyUNGAULFDGFXONB-SAOBJNJYSA-N
MW1201.35 g/mol
LogP14.82
Rot. Bonds15

About 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

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 (PubChem CID 161139510) has the molecular formula C65H90BrN3O13 and a molecular weight of 1201.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161139510
Molecular FormulaC65H90BrN3O13
Molecular Weight1201.35 g/mol
Exact Mass1199.57
IUPAC Nametert-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
SMILESC=CC1(C(=O)O)CCC(OC)CC1.C=CC1(C(=O)OCC)CCC(OC)CC1.CC(NC(=O)OC(C)(C)C)c1ccc2ccc(Br)cc2c1.COC1CCC(/C=C/c2ccc3ccc(C(C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O)CC1
InChIInChI=1S/C26H34N2O5.C17H20BrNO2.C12H20O3.C10H16O3/c1-17(27-24(31)33-25(2,3)4)21-9-8-19-7-6-18(16-22(19)28-21)10-13-26(23(29)30)14-11-20(32-5)12-15-26;1-11(19-16(20)21-17(2,3)4)13-6-5-12-7-8-15(18)10-14(12)9-13;1-4-12(11(13)15-5-2)8-6-10(14-3)7-9-12;1-3-10(9(11)12)6-4-8(13-2)5-7-10/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3,(H,27,31)(H,29,30);5-11H,1-4H3,(H,19,20);4,10H,1,5-9H2,2-3H3;3,8H,1,4-7H2,2H3,(H,11,12)/b13-10+;;;
InChIKeyUNGAULFDGFXONB-SAOBJNJYSA-N
XLogP14.82
TPSA218.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.35
LogP ≤ 514.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl 4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]piperidine-4-carboxylate
CID 146244883
5-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]-1,3-dioxane-5-carboxylic acid
CID 118175765
methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
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
[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
(2R,5S,11S,14S,18E)-4'-methoxy-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone;4-methoxy-1-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]cyclohexane-1-carboxylic acid
CID 157455630
4-[2-[2-(1-acetyloxyethyl)quinolin-7-yl]ethenyl]-1-(2-methylbutan-2-yloxycarbonyl)piperidine-4-carboxylic acid
CID 123446516
4-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 123938250
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1(C(=O)O)CCC(OC)CC1.C=CC1(C(=O)OCC)CCC(OC)CC1.CC(NC(=O)OC(C)(C)C)c1ccc2ccc(Br)cc2c1.COC1CCC(/C=C/c2ccc3ccc(C(C)NC(=O)OC(C)(C)C)nc3c2)(C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is UNGAULFDGFXONB-SAOBJNJYSA-N. The full InChI is InChI=1S/C26H34N2O5.C17H20BrNO2.C12H20O3.C10H16O3/c1-17(27-24(31)33-25(2,3)4)21-9-8-19-7-6-18(16-22(19)28-21)10-13-26(23(29)30)14-11-20(32-5)12-15-26;1-11(19-16(20)21-17(2,3)4)13-6-5-12-7-8-15(18)10-14(12)9-13;1-4-12(11(13)15-5-2)8-6-10(14-3)7-9-12;1-3-10(9(11)12)6-4-8(13-2)5-7-10/h6-10,13,16-17,20H,11-12,14-15H2,1-5H3,(H,27,31)(H,29,30);5-11H,1-4H3,(H,19,20);4,10H,1,5-9H2,2-3H3;3,8H,1,4-7H2,2H3,(H,11,12)/b13-10+;;;.
What are the key properties of 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?
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 has a molecular weight of 1201.35 g/mol, XLogP of 14.82, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161139510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).