6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen

C36H44F3N5O4S — CID 163245098

IUPAC6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C)CC3)C1)C(CCC1(C(F)(F)F)CC1)CO2.[H][H]
InChIInChI=1S/C36H42F3N5O4S.H2/c1-23-6-4-7-24(2)31(23)29-19-30-41-33(40-29)42-49(46,47)28-9-5-8-25(18-28)32(45)44(27-20-34(21-27)14-16-43(3)17-15-34)26(22-48-30)10-11-35(12-13-35)36(37,38)39;/h4-9,18-19,26-27H,10-17,20-22H2,1-3H3,(H,40,41,42);1H
InChIKeyTXIGMSPXNAGSEL-UHFFFAOYSA-N
MW699.84 g/mol
LogP7.01
Rot. Bonds5

About 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen

6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen (PubChem CID 163245098) has the molecular formula C36H44F3N5O4S and a molecular weight of 699.84 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
PubChem CID163245098
Molecular FormulaC36H44F3N5O4S
Molecular Weight699.84 g/mol
Exact Mass699.31
IUPAC Name6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C)CC3)C1)C(CCC1(C(F)(F)F)CC1)CO2.[H][H]
InChIInChI=1S/C36H42F3N5O4S.H2/c1-23-6-4-7-24(2)31(23)29-19-30-41-33(40-29)42-49(46,47)28-9-5-8-25(18-28)32(45)44(27-20-34(21-27)14-16-43(3)17-15-34)26(22-48-30)10-11-35(12-13-35)36(37,38)39;/h4-9,18-19,26-27H,10-17,20-22H2,1-3H3,(H,40,41,42);1H
InChIKeyTXIGMSPXNAGSEL-UHFFFAOYSA-N
XLogP7.01
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?
The IUPAC name of 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen (CID 163245098) is 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?
The canonical SMILES for 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C)CC3)C1)C(CCC1(C(F)(F)F)CC1)CO2.[H][H].
What is the InChIKey of 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?
The InChIKey is TXIGMSPXNAGSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F3N5O4S.H2/c1-23-6-4-7-24(2)31(23)29-19-30-41-33(40-29)42-49(46,47)28-9-5-8-25(18-28)32(45)44(27-20-34(21-27)14-16-43(3)17-15-34)26(22-48-30)10-11-35(12-13-35)36(37,38)39;/h4-9,18-19,26-27H,10-17,20-22H2,1-3H3,(H,40,41,42);1H.
What are the key properties of 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen?
6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen has a molecular weight of 699.84 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-2,2-dioxo-11-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen is sourced from PubChem (CID 163245098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).