(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

C33H37N5O4S — CID 170667464

IUPAC(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC3CC4C=CC3CC4)C[C@@H]1CO2
InChIInChI=1S/C33H37N5O4S/c1-21-5-3-6-22(2)31(21)29-17-30-35-33(34-29)36-43(40,41)28-8-4-7-25(16-28)32(39)38-14-13-37(19-27(38)20-42-30)18-26-15-23-9-11-24(26)12-10-23/h3-9,11,16-17,23-24,26-27H,10,12-15,18-20H2,1-2H3,(H,34,35,36)/t23?,24?,26?,27-/m1/s1
InChIKeyUEIWWZWKHFFAAF-GYNWTQCFSA-N
MW599.76 g/mol
LogP4.68
Rot. Bonds3

About (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

(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 (PubChem CID 170667464) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170667464
Molecular FormulaC33H37N5O4S
Molecular Weight599.76 g/mol
Exact Mass599.26
IUPAC Name(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC3CC4C=CC3CC4)C[C@@H]1CO2
InChIInChI=1S/C33H37N5O4S/c1-21-5-3-6-22(2)31(21)29-17-30-35-33(34-29)36-43(40,41)28-8-4-7-25(16-28)32(39)38-14-13-37(19-27(38)20-42-30)18-26-15-23-9-11-24(26)12-10-23/h3-9,11,16-17,23-24,26-27H,10,12-15,18-20H2,1-2H3,(H,34,35,36)/t23?,24?,26?,27-/m1/s1
InChIKeyUEIWWZWKHFFAAF-GYNWTQCFSA-N
XLogP4.68
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1CCN(CC3CC4C=CC3CC4)C[C@@H]1CO2.
What is the InChIKey of (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?
The InChIKey is UEIWWZWKHFFAAF-GYNWTQCFSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-21-5-3-6-22(2)31(21)29-17-30-35-33(34-29)36-43(40,41)28-8-4-7-25(16-28)32(39)38-14-13-37(19-27(38)20-42-30)18-26-15-23-9-11-24(26)12-10-23/h3-9,11,16-17,23-24,26-27H,10,12-15,18-20H2,1-2H3,(H,34,35,36)/t23?,24?,26?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 599.76 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170667464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).