(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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

C36H42N6O5S — CID 171464096

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cc(N3CCOCC3)ccn1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C36H42N6O5S/c1-24-8-6-9-25(2)33(24)31-20-32-39-35(38-31)40-48(44,45)30-11-7-10-26(18-30)34(43)42(29(23-47-32)21-36(3,4)5)22-27-19-28(12-13-37-27)41-14-16-46-17-15-41/h6-13,18-20,29H,14-17,21-23H2,1-5H3,(H,38,39,40)/t29-/m1/s1
InChIKeyKUCQADRWQSPWQM-GDLZYMKVSA-N
MW670.84 g/mol
LogP5.63
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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 (PubChem CID 171464096) has the molecular formula C36H42N6O5S and a molecular weight of 670.84 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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 Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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
PubChem CID171464096
Molecular FormulaC36H42N6O5S
Molecular Weight670.84 g/mol
Exact Mass670.29
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cc(N3CCOCC3)ccn1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C36H42N6O5S/c1-24-8-6-9-25(2)33(24)31-20-32-39-35(38-31)40-48(44,45)30-11-7-10-26(18-30)34(43)42(29(23-47-32)21-36(3,4)5)22-27-19-28(12-13-37-27)41-14-16-46-17-15-41/h6-13,18-20,29H,14-17,21-23H2,1-5H3,(H,38,39,40)/t29-/m1/s1
InChIKeyKUCQADRWQSPWQM-GDLZYMKVSA-N
XLogP5.63
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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 with MolForge

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Related Compounds

(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(3,5-dimorpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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;hydrochloride
CID 170547884
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2,2-dioxo-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
CID 171464692
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-ethylpyrimidin-2-yl)methyl]-2,2-dioxo-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
CID 163244744
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[2-[methyl(propan-2-yl)amino]pyrimidin-4-yl]methyl]-2,2-dioxo-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
CID 171464374
(11R)-12-[[5-(3,3-dimethylazetidin-1-yl)-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2-dioxo-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
CID 171463947
(11R)-6-(2,6-dimethylphenyl)-12-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methyl]-11-(2,2-dimethylpropyl)-2,2-dioxo-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
CID 163244880
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(3R)-3-(methoxymethyl)morpholin-4-yl]-2-pyridinyl]methyl]-2,2-dioxo-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
CID 163244249
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(2-methoxypyrimidin-5-yl)methyl]-2,2-dioxo-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
CID 171464715
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[5-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-2-yl]methyl]-2,2-dioxo-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
CID 171464800
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-2-pyridinyl]methyl]-2,2-dioxo-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
CID 171464834
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[4-[(2R)-2-methylazetidin-1-yl]pyrimidin-2-yl]methyl]-2,2-dioxo-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
CID 171464552
(11R)-6-(2,6-dimethylphenyl)-12-[[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]methyl]-11-(2,2-dimethylpropyl)-2,2-dioxo-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
CID 171464465

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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 (CID 171464096) is (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cc(N3CCOCC3)ccn1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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?
The InChIKey is KUCQADRWQSPWQM-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H42N6O5S/c1-24-8-6-9-25(2)33(24)31-20-32-39-35(38-31)40-48(44,45)30-11-7-10-26(18-30)34(43)42(29(23-47-32)21-36(3,4)5)22-27-19-28(12-13-37-27)41-14-16-46-17-15-41/h6-13,18-20,29H,14-17,21-23H2,1-5H3,(H,38,39,40)/t29-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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?
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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 has a molecular weight of 670.84 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(4-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-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 is sourced from PubChem (CID 171464096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).