(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

C30H30N6O4S — CID 170667413

IUPAC(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(Cc3ccncc3)C[C@@H]1CO2
InChIInChI=1S/C30H30N6O4S/c1-20-5-3-6-21(2)28(20)26-16-27-33-30(32-26)34-41(38,39)25-8-4-7-23(15-25)29(37)36-14-13-35(18-24(36)19-40-27)17-22-9-11-31-12-10-22/h3-12,15-16,24H,13-14,17-19H2,1-2H3,(H,32,33,34)/t24-/m1/s1
InChIKeyCPJAWRPLVQQBTN-XMMPIXPASA-N
MW570.68 g/mol
LogP3.68
Rot. Bonds3

About (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (PubChem CID 170667413) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.

Molecular Properties

Compound Name(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
PubChem CID170667413
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC Name(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(Cc3ccncc3)C[C@@H]1CO2
InChIInChI=1S/C30H30N6O4S/c1-20-5-3-6-21(2)28(20)26-16-27-33-30(32-26)34-41(38,39)25-8-4-7-23(15-25)29(37)36-14-13-35(18-24(36)19-40-27)17-22-9-11-31-12-10-22/h3-12,15-16,24H,13-14,17-19H2,1-2H3,(H,32,33,34)/t24-/m1/s1
InChIKeyCPJAWRPLVQQBTN-XMMPIXPASA-N
XLogP3.68
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one with MolForge

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Related Compounds

(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyrimidin-2-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667311
(8R)-13-(2,6-dimethylphenyl)-6-methyl-17,17-dioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163246268
(8R)-6-(2-bicyclo[2.2.2]oct-5-enylmethyl)-13-(2,6-dimethylphenyl)-17,17-dioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667464
tert-butyl N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-6-yl]methyl]cyclopentyl]carbamate
CID 170667331
(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 170402136
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.018,23]octacosa-3(28),4,6,10,12,14(27),18,20,22-nonaen-2-one
CID 163246184
(10R)-10,12-dibenzyl-6-(2,6-dimethylphenyl)-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 163244938
12-(2,6-dimethylphenyl)-8,8-dioxo-18-(pyridin-2-ylmethyl)-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 167013855
tert-butyl 12-(2,6-dimethylphenyl)-2,8,8-trioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene-18-carboxylate
CID 170667455
(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
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
CID 163245777
6-(2,6-dimethylphenyl)-2,2-dioxo-13-(pyridin-2-ylmethyl)-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 163244930

Frequently Asked Questions

What is the IUPAC name of (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The IUPAC name of (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (CID 170667413) is (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.
What is the SMILES notation for (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The canonical SMILES for (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(Cc3ccncc3)C[C@@H]1CO2.
What is the InChIKey of (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The InChIKey is CPJAWRPLVQQBTN-XMMPIXPASA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-20-5-3-6-21(2)28(20)26-16-27-33-30(32-26)34-41(38,39)25-8-4-7-23(15-25)29(37)36-14-13-35(18-24(36)19-40-27)17-22-9-11-31-12-10-22/h3-12,15-16,24H,13-14,17-19H2,1-2H3,(H,32,33,34)/t24-/m1/s1.
What are the key properties of (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one has a molecular weight of 570.68 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyridin-4-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is sourced from PubChem (CID 170667413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).