tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane

C82H92N6O10S — CID 158171144

IUPACtert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane
SMILESC.Cc1cc(COc2ccc(C[C@]3(C#N)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cc1cc(COc2ccc(C[C@]3(C(N)=O)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cc1cc(COc2ccc(C[C@]3(C(N)=S)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C27H30N2O4.C27H30N2O3S.C27H28N2O3.CH4/c1-17-13-19(21-7-5-6-8-23(21)29-17)16-32-20-11-9-18(10-12-20)14-27(25(28)31)15-22(27)24(30)33-26(2,3)4;1-17-13-19(21-7-5-6-8-23(21)29-17)16-31-20-11-9-18(10-12-20)14-27(25(28)33)15-22(27)24(30)32-26(2,3)4;1-18-13-20(22-7-5-6-8-24(22)29-18)16-31-21-11-9-19(10-12-21)14-27(17-28)15-23(27)25(30)32-26(2,3)4;/h5-13,22H,14-16H2,1-4H3,(H2,28,31);5-13,22H,14-16H2,1-4H3,(H2,28,33);5-13,23H,14-16H2,1-4H3;1H4/t2*22?,27-;23?,27-;/m001./s1
InChIKeyFXLRRAKVLAOYDP-FQDLKRSPSA-N
MW1353.74 g/mol
LogP15.97
Rot. Bonds20

About tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane

tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane (PubChem CID 158171144) has the molecular formula C82H92N6O10S and a molecular weight of 1353.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane
PubChem CID158171144
Molecular FormulaC82H92N6O10S
Molecular Weight1353.74 g/mol
Exact Mass1352.66
IUPAC Nametert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane
SMILESC.Cc1cc(COc2ccc(C[C@]3(C#N)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cc1cc(COc2ccc(C[C@]3(C(N)=O)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cc1cc(COc2ccc(C[C@]3(C(N)=S)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1
InChIInChI=1S/C27H30N2O4.C27H30N2O3S.C27H28N2O3.CH4/c1-17-13-19(21-7-5-6-8-23(21)29-17)16-32-20-11-9-18(10-12-20)14-27(25(28)31)15-22(27)24(30)33-26(2,3)4;1-17-13-19(21-7-5-6-8-23(21)29-17)16-31-20-11-9-18(10-12-20)14-27(25(28)33)15-22(27)24(30)32-26(2,3)4;1-18-13-20(22-7-5-6-8-24(22)29-18)16-31-21-11-9-19(10-12-21)14-27(17-28)15-23(27)25(30)32-26(2,3)4;/h5-13,22H,14-16H2,1-4H3,(H2,28,31);5-13,22H,14-16H2,1-4H3,(H2,28,33);5-13,23H,14-16H2,1-4H3;1H4/t2*22?,27-;23?,27-;/m001./s1
InChIKeyFXLRRAKVLAOYDP-FQDLKRSPSA-N
XLogP15.97
TPSA238.16 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.74
LogP ≤ 515.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane with MolForge

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Related Compounds

cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832
tert-butyl (2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxylate
CID 59978421
cis-tert-butyl (1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(1,2,4-oxadiazol-3-yl)cyclopropane-1-carboxylate
CID 70961199
cis-(1R,2S)-1-N-tert-butyl-2-N-hydroxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 59978422
1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 67562723
2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602
tert-butyl 2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 67561637
tert-butyl (2R)-2-carbamoyl-2-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate
CID 59978643
[(1S,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]-2-(pyrrolidine-1-carbonyl)cyclopropanecarbonyl]azanium
CID 142258946
cis-(1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 44581138
trans-ethyl (1S,2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]oxy-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 142258756
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane?
The IUPAC name of tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane (CID 158171144) is tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane.
What is the SMILES notation for tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane?
The canonical SMILES for tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane is C.Cc1cc(COc2ccc(C[C@]3(C#N)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cc1cc(COc2ccc(C[C@]3(C(N)=O)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.Cc1cc(COc2ccc(C[C@]3(C(N)=S)CC3C(=O)OC(C)(C)C)cc2)c2ccccc2n1.
What is the InChIKey of tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane?
The InChIKey is FXLRRAKVLAOYDP-FQDLKRSPSA-N. The full InChI is InChI=1S/C27H30N2O4.C27H30N2O3S.C27H28N2O3.CH4/c1-17-13-19(21-7-5-6-8-23(21)29-17)16-32-20-11-9-18(10-12-20)14-27(25(28)31)15-22(27)24(30)33-26(2,3)4;1-17-13-19(21-7-5-6-8-23(21)29-17)16-31-20-11-9-18(10-12-20)14-27(25(28)33)15-22(27)24(30)32-26(2,3)4;1-18-13-20(22-7-5-6-8-24(22)29-18)16-31-21-11-9-19(10-12-21)14-27(17-28)15-23(27)25(30)32-26(2,3)4;/h5-13,22H,14-16H2,1-4H3,(H2,28,31);5-13,22H,14-16H2,1-4H3,(H2,28,33);5-13,23H,14-16H2,1-4H3;1H4/t2*22?,27-;23?,27-;/m001./s1.
What are the key properties of tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane?
tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane has a molecular weight of 1353.74 g/mol, XLogP of 15.97, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-carbamothioyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-carbamoyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;tert-butyl (2R)-2-cyano-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;methane is sourced from PubChem (CID 158171144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).