(11R)-6-(4,4-dimethylcyclohexen-1-yl)-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

C25H32N4O4S — CID 170411367

IUPAC(11R)-6-(4,4-dimethylcyclohexen-1-yl)-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
SMILESCC(C)C[C@@H]1COc2cc(C3=CCC(C)(C)CC3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C25H32N4O4S/c1-16(2)12-19-15-33-22-14-21(17-8-10-25(3,4)11-9-17)27-24(28-22)29-34(31,32)20-7-5-6-18(13-20)23(30)26-19/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,26,30)(H,27,28,29)/t19-/m1/s1
InChIKeyIGYYKQCLLYHGBG-LJQANCHMSA-N
MW484.62 g/mol
LogP4.41
Rot. Bonds3

About (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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

(11R)-6-(4,4-dimethylcyclohexen-1-yl)-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 (PubChem CID 170411367) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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.

Molecular Properties

Compound Name(11R)-6-(4,4-dimethylcyclohexen-1-yl)-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
PubChem CID170411367
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name(11R)-6-(4,4-dimethylcyclohexen-1-yl)-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
SMILESCC(C)C[C@@H]1COc2cc(C3=CCC(C)(C)CC3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1
InChIInChI=1S/C25H32N4O4S/c1-16(2)12-19-15-33-22-14-21(17-8-10-25(3,4)11-9-17)27-24(28-22)29-34(31,32)20-7-5-6-18(13-20)23(30)26-19/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,26,30)(H,27,28,29)/t19-/m1/s1
InChIKeyIGYYKQCLLYHGBG-LJQANCHMSA-N
XLogP4.41
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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 with MolForge

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Related Compounds

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-ethoxybenzamide
CID 1234706
N-(4,6-dimethylpyrimidin-2-yl)-2-methoxy-5-(morpholin-4-ylsulfonyl)benzamide
CID 16644130
4-(2-amino-6-methoxypyrimidin-4-yl)-N-{2-[(methylsulfonyl)amino]ethyl}benzamide
CID 119061614
[(3S)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 129564398
[2-Fluoro-1-[(4-methoxy-6-methylpyrimidin-2-yl)-(2-sulfamoylbenzoyl)amino]ethyl] acetate
CID 67641937
3-[[4-(2,6-Dimethylphenyl)-6-[2-[2-(oxan-4-yl)ethylamino]-4-[1-(trifluoromethyl)cyclopropyl]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242838
(11R)-6-chloro-11-(2-methylpropyl)-2,2-dioxo-7-(trifluoromethyl)-9-oxa-2lambda6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
CID 163242913
13-Tert-butyl-12-(2-methylphenyl)-8,8-dioxo-18-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-15-oxa-8lambda6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163242924
3-[[4-(2-Amino-4,4-dimethylpentoxy)-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242964
3-[[4-[(2R)-2-amino-4,4-dimethylpentoxy]-6-[2-methyl-6-(2-methylpropyl)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243116
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243190
(11R)-6-(2,6-dimethylphenyl)-7-methyl-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2lambda6-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 163243202

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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?
The IUPAC name of (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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 170411367) is (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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.
What is the SMILES notation for (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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?
The canonical SMILES for (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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 is CC(C)C[C@@H]1COc2cc(C3=CCC(C)(C)CC3)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1.
What is the InChIKey of (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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?
The InChIKey is IGYYKQCLLYHGBG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-16(2)12-19-15-33-22-14-21(17-8-10-25(3,4)11-9-17)27-24(28-22)29-34(31,32)20-7-5-6-18(13-20)23(30)26-19/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H,26,30)(H,27,28,29)/t19-/m1/s1.
What are the key properties of (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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?
(11R)-6-(4,4-dimethylcyclohexen-1-yl)-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 has a molecular weight of 484.62 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(4,4-dimethylcyclohexen-1-yl)-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 is sourced from PubChem (CID 170411367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).