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

C25H29N5O3S — CID 163242653

IUPAC6-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCCN2CC(C)C
InChIInChI=1S/C25H29N5O3S/c1-16(2)15-30-12-11-26-24(31)19-9-6-10-20(13-19)34(32,33)29-25-27-21(14-22(30)28-25)23-17(3)7-5-8-18(23)4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,26,31)(H,27,28,29)
InChIKeyNXTFQACODXPFDR-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.77
Rot. Bonds3

About 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

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 (PubChem CID 163242653) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID163242653
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name6-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCCN2CC(C)C
InChIInChI=1S/C25H29N5O3S/c1-16(2)15-30-12-11-26-24(31)19-9-6-10-20(13-19)34(32,33)29-25-27-21(14-22(30)28-25)23-17(3)7-5-8-18(23)4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,26,31)(H,27,28,29)
InChIKeyNXTFQACODXPFDR-UHFFFAOYSA-N
XLogP3.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(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 171465373
(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
1'-(2-amino-4-methylpentanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403190
5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,16,24-tetrazatetracyclo[16.3.1.13,7.110,14]tetracosa-1(21),3(24),4,6,10,12,14(23),18(22),19-nonaen-15-one
CID 170409713
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-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 163244473
(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
(11R)-6-(2,6-dimethylphenyl)-11-ethyl-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 hydrogen
CID 163243727
12-(2,6-dimethylphenyl)-18-(3-methylbutyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667320
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
(11R)-6-[2-(hydroxymethyl)-6-methylphenyl]-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 170403169
18-(2,6-dimethylphenyl)-14,14-dioxospiro[2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-4,1'-cyclopropane]-8-one
CID 170667275
N-[[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]methyl]propanamide
CID 170419056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCCN2CC(C)C.
What is the InChIKey of 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?
The InChIKey is NXTFQACODXPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-16(2)15-30-12-11-26-24(31)19-9-6-10-20(13-19)34(32,33)29-25-27-21(14-22(30)28-25)23-17(3)7-5-8-18(23)4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,26,31)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 479.61 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163242653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).