3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate

C146H198F5N11O7 — CID 159052235

IUPAC3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate
SMILESCC(C)(C)c1c[nH]c2c(C(C)(C)C)cccc2c1=O.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C(F)(F)F.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1OC(F)F.CC(C)(C)c1n[nH]c2c(C(C)(C)C)cccc2c1=O.CN(C)CCOc1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COC(=O)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)nnc2c(C(C)(C)C)cccc12
InChIInChI=1S/C21H32N2O.C20H27N.C19H25NO2.C18H22F3N.C18H23F2NO.C17H24N2O.C17H23NO.C16H22N2O/c1-20(2,3)16-11-9-10-15-18(16)22-14-17(21(4,5)6)19(15)24-13-12-23(7)8;1-19(2,3)15-9-7-8-14-17(13-10-11-13)16(20(4,5)6)12-21-18(14)15;1-18(2,3)13-10-8-9-12-15(17(21)22-7)14(19(4,5)6)11-20-16(12)13;1-16(2,3)12-9-7-8-11-14(18(19,20)21)13(17(4,5)6)10-22-15(11)12;1-17(2,3)12-9-7-8-11-14(12)21-10-13(18(4,5)6)15(11)22-16(19)20;1-16(2,3)12-10-8-9-11-13(12)18-19-15(14(11)20-7)17(4,5)6;1-16(2,3)12-9-7-8-11-14(12)18-10-13(15(11)19)17(4,5)6;1-15(2,3)11-9-7-8-10-12(11)17-18-14(13(10)19)16(4,5)6/h9-11,14H,12-13H2,1-8H3;7-9,12-13H,10-11H2,1-6H3;8-11H,1-7H3;7-10H,1-6H3;7-10,16H,1-6H3;8-10H,1-7H3;7-10H,1-6H3,(H,18,19);7-9H,1-6H3,(H,17,19)
InChIKeyJXKFGPBMCVVBIS-UHFFFAOYSA-N
MW2314.25 g/mol
LogP38.25
Rot. Bonds9

About 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate

3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate (PubChem CID 159052235) has the molecular formula C146H198F5N11O7 and a molecular weight of 2314.25 g/mol. Its IUPAC name is 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate.

Molecular Properties

Compound Name3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate
PubChem CID159052235
Molecular FormulaC146H198F5N11O7
Molecular Weight2314.25 g/mol
Exact Mass2312.54
IUPAC Name3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate
SMILESCC(C)(C)c1c[nH]c2c(C(C)(C)C)cccc2c1=O.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C(F)(F)F.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1OC(F)F.CC(C)(C)c1n[nH]c2c(C(C)(C)C)cccc2c1=O.CN(C)CCOc1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COC(=O)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)nnc2c(C(C)(C)C)cccc12
InChIInChI=1S/C21H32N2O.C20H27N.C19H25NO2.C18H22F3N.C18H23F2NO.C17H24N2O.C17H23NO.C16H22N2O/c1-20(2,3)16-11-9-10-15-18(16)22-14-17(21(4,5)6)19(15)24-13-12-23(7)8;1-19(2,3)15-9-7-8-14-17(13-10-11-13)16(20(4,5)6)12-21-18(14)15;1-18(2,3)13-10-8-9-12-15(17(21)22-7)14(19(4,5)6)11-20-16(12)13;1-16(2,3)12-9-7-8-11-14(18(19,20)21)13(17(4,5)6)10-22-15(11)12;1-17(2,3)12-9-7-8-11-14(12)21-10-13(18(4,5)6)15(11)22-16(19)20;1-16(2,3)12-10-8-9-11-13(12)18-19-15(14(11)20-7)17(4,5)6;1-16(2,3)12-9-7-8-11-14(12)18-10-13(15(11)19)17(4,5)6;1-15(2,3)11-9-7-8-10-12(11)17-18-14(13(10)19)16(4,5)6/h9-11,14H,12-13H2,1-8H3;7-9,12-13H,10-11H2,1-6H3;8-11H,1-7H3;7-10H,1-6H3;7-10,16H,1-6H3;8-10H,1-7H3;7-10H,1-6H3,(H,18,19);7-9H,1-6H3,(H,17,19)
InChIKeyJXKFGPBMCVVBIS-UHFFFAOYSA-N
XLogP38.25
TPSA226.07 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002314.25
LogP ≤ 538.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate?
The IUPAC name of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate (CID 159052235) is 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate.
What is the SMILES notation for 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate?
The canonical SMILES for 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate is CC(C)(C)c1c[nH]c2c(C(C)(C)C)cccc2c1=O.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C(F)(F)F.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1OC(F)F.CC(C)(C)c1n[nH]c2c(C(C)(C)C)cccc2c1=O.CN(C)CCOc1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COC(=O)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1c(C(C)(C)C)nnc2c(C(C)(C)C)cccc12.
What is the InChIKey of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate?
The InChIKey is JXKFGPBMCVVBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O.C20H27N.C19H25NO2.C18H22F3N.C18H23F2NO.C17H24N2O.C17H23NO.C16H22N2O/c1-20(2,3)16-11-9-10-15-18(16)22-14-17(21(4,5)6)19(15)24-13-12-23(7)8;1-19(2,3)15-9-7-8-14-17(13-10-11-13)16(20(4,5)6)12-21-18(14)15;1-18(2,3)13-10-8-9-12-15(17(21)22-7)14(19(4,5)6)11-20-16(12)13;1-16(2,3)12-9-7-8-11-14(18(19,20)21)13(17(4,5)6)10-22-15(11)12;1-17(2,3)12-9-7-8-11-14(12)21-10-13(18(4,5)6)15(11)22-16(19)20;1-16(2,3)12-10-8-9-11-13(12)18-19-15(14(11)20-7)17(4,5)6;1-16(2,3)12-9-7-8-11-14(12)18-10-13(15(11)19)17(4,5)6;1-15(2,3)11-9-7-8-10-12(11)17-18-14(13(10)19)16(4,5)6/h9-11,14H,12-13H2,1-8H3;7-9,12-13H,10-11H2,1-6H3;8-11H,1-7H3;7-10H,1-6H3;7-10,16H,1-6H3;8-10H,1-7H3;7-10H,1-6H3,(H,18,19);7-9H,1-6H3,(H,17,19).
What are the key properties of 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate?
3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate has a molecular weight of 2314.25 g/mol, XLogP of 38.25, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-1H-cinnolin-4-one;3,8-ditert-butyl-4-cyclopropylquinoline;3,8-ditert-butyl-4-(difluoromethoxy)quinoline;3,8-ditert-butyl-4-methoxycinnoline;3,8-ditert-butyl-1H-quinolin-4-one;2-(3,8-ditert-butylquinolin-4-yl)oxy-N,N-dimethylethanamine;3,8-ditert-butyl-4-(trifluoromethyl)quinoline;methyl 3,8-ditert-butylquinoline-4-carboxylate is sourced from PubChem (CID 159052235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).