5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one

C30H29N5O5S — CID 170541247

IUPAC5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)c1cc(ccc1N1CCC(O)CC1)O2
InChIInChI=1S/C30H29N5O5S/c1-18-5-3-6-19(2)28(18)25-17-27-33-30(32-25)34-41(38,39)23-8-4-7-20(15-23)31-29(37)24-16-22(40-27)9-10-26(24)35-13-11-21(36)12-14-35/h3-10,15-17,21,36H,11-14H2,1-2H3,(H,31,37)(H,32,33,34)
InChIKeyGASOOTFERQYAOQ-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.88
Rot. Bonds2

About 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one

5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one (PubChem CID 170541247) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one
PubChem CID170541247
Molecular FormulaC30H29N5O5S
Molecular Weight571.66 g/mol
Exact Mass571.19
IUPAC Name5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)c1cc(ccc1N1CCC(O)CC1)O2
InChIInChI=1S/C30H29N5O5S/c1-18-5-3-6-19(2)28(18)25-17-27-33-30(32-25)34-41(38,39)23-8-4-7-20(15-23)31-29(37)24-16-22(40-27)9-10-26(24)35-13-11-21(36)12-14-35/h3-10,15-17,21,36H,11-14H2,1-2H3,(H,31,37)(H,32,33,34)
InChIKeyGASOOTFERQYAOQ-UHFFFAOYSA-N
XLogP4.88
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one with MolForge

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Related Compounds

18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide
CID 170541276
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)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170413165
(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 170541253
(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
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409236
tert-butyl 18-(2,6-dimethylphenyl)-7,14,14-trioxo-2-oxa-14λ6-thia-5,8,15,17,20-pentazatetracyclo[14.3.1.13,6.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-5-carboxylate
CID 170541289
(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
5-(2,2-dimethylcyclohexyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(20),3(23),4,6,10,12,14(22),17(21),18-nonaen-16-one
CID 163246703
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
(3R,7S)-5-(3,3-dimethylbutyl)-19-(2,6-dimethylphenyl)-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 163246714
(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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one?
The IUPAC name of 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one (CID 170541247) is 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one?
The canonical SMILES for 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NC(=O)c1cc(ccc1N1CCC(O)CC1)O2.
What is the InChIKey of 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one?
The InChIKey is GASOOTFERQYAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-18-5-3-6-19(2)28(18)25-17-27-33-30(32-25)34-41(38,39)23-8-4-7-20(15-23)31-29(37)24-16-22(40-27)9-10-26(24)35-13-11-21(36)12-14-35/h3-10,15-17,21,36H,11-14H2,1-2H3,(H,31,37)(H,32,33,34).
What are the key properties of 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one?
5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one has a molecular weight of 571.66 g/mol, XLogP of 4.88, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-18-(4-hydroxypiperidin-1-yl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaen-16-one is sourced from PubChem (CID 170541247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).