(9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H24N4O3S — CID 2000508

IUPAC(9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C27H24N4O3S/c1-32-21-13-10-17(14-22(21)33-2)25-23-24(30-27-28-15-29-31(25)27)19-6-4-5-7-20(19)34-26(23)16-8-11-18(35-3)12-9-16/h4-15,25-26H,1-3H3,(H,28,29,30)/t25-,26+/m1/s1
InChIKeyNQJQCLQLSZOSDA-FTJBHMTQSA-N
MW484.58 g/mol
LogP5.58
Rot. Bonds5

About (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 2000508) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name(9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID2000508
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name(9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C27H24N4O3S/c1-32-21-13-10-17(14-22(21)33-2)25-23-24(30-27-28-15-29-31(25)27)19-6-4-5-7-20(19)34-26(23)16-8-11-18(35-3)12-9-16/h4-15,25-26H,1-3H3,(H,28,29,30)/t25-,26+/m1/s1
InChIKeyNQJQCLQLSZOSDA-FTJBHMTQSA-N
XLogP5.58
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9R,11S)-11-(3-bromo-4-methoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667890
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109747
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 1109785
9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 5048119
11-(3-methoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 5254538
9-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3121626
9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3121619
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752635
(9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752526
(9R,11S)-9-(2-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667793
(9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135905876
(9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136815662

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 2000508) is (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1OC.
What is the InChIKey of (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is NQJQCLQLSZOSDA-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-32-21-13-10-17(14-22(21)33-2)25-23-24(30-27-28-15-29-31(25)27)19-6-4-5-7-20(19)34-26(23)16-8-11-18(35-3)12-9-16/h4-15,25-26H,1-3H3,(H,28,29,30)/t25-,26+/m1/s1.
What are the key properties of (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 484.58 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-11-(3,4-dimethoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 2000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).