(10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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

C28H30N6O4S — CID 170417396

IUPAC(10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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-c1nc2nc(c1-c1cnn(C(C)C)c1)O[C@H](C)CNC(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C28H30N6O4S/c1-16(2)34-15-21(14-30-34)24-25(23-17(3)8-6-9-18(23)4)31-28-32-27(24)38-19(5)13-29-26(35)20-10-7-11-22(12-20)39(36,37)33-28/h6-12,14-16,19H,13H2,1-5H3,(H,29,35)(H,31,32,33)/t19-/m1/s1
InChIKeyKUSSOOZPRWRKRK-LJQANCHMSA-N
MW546.65 g/mol
LogP4.52
Rot. Bonds3

About (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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

(10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 170417396) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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(10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 CID170417396
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name(10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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-c1nc2nc(c1-c1cnn(C(C)C)c1)O[C@H](C)CNC(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C28H30N6O4S/c1-16(2)34-15-21(14-30-34)24-25(23-17(3)8-6-9-18(23)4)31-28-32-27(24)38-19(5)13-29-26(35)20-10-7-11-22(12-20)39(36,37)33-28/h6-12,14-16,19H,13H2,1-5H3,(H,29,35)(H,31,32,33)/t19-/m1/s1
InChIKeyKUSSOOZPRWRKRK-LJQANCHMSA-N
XLogP4.52
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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

(10S)-6-(2,6-dimethylphenyl)-10-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 163243493
(10R)-6-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-10-methyl-9-oxa-2-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 163242923
(10R,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-7-fluoro-11-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 163243426
tert-butyl (3R,7R)-19-(2,6-dimethylphenyl)-20-methyl-9,15,15-trioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaene-5-carboxylate
CID 163243076
tert-butyl N-[4-[(10R)-6-(2,6-dimethylphenyl)-7,10-dimethyl-2,2,13-trioxo-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-12-yl]cyclohexyl]carbamate
CID 170421026
(10R,11R)-10-cyclohexyl-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170403047
6-(2,6-dimethylphenyl)-9-(2-methylpropyl)-2,2-dioxo-2λ6-thia-3,5,9,12,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163242653
(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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 170418047
(11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-11-(2-methylpropyl)-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 163243234
(3R,7R)-19-(2,6-dimethylphenyl)-5-fluoro-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
CID 170411906
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-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 170422505
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-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 170419861

Frequently Asked Questions

What is the IUPAC name of (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 170417396) is (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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-c1nc2nc(c1-c1cnn(C(C)C)c1)O[C@H](C)CNC(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 KUSSOOZPRWRKRK-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-16(2)34-15-21(14-30-34)24-25(23-17(3)8-6-9-18(23)4)31-28-32-27(24)38-19(5)13-29-26(35)20-10-7-11-22(12-20)39(36,37)33-28/h6-12,14-16,19H,13H2,1-5H3,(H,29,35)(H,31,32,33)/t19-/m1/s1.
What are the key properties of (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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?
(10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 546.65 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 170417396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).