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

C28H26N4O4 — CID 2044952

IUPAC(9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCCOc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2ccccc2OC)cc1OC
InChIInChI=1S/C28H26N4O4/c1-4-35-22-14-13-17(15-23(22)34-3)26-24-25(31-28-29-16-30-32(26)28)18-9-5-8-12-21(18)36-27(24)19-10-6-7-11-20(19)33-2/h5-16,26-27H,4H2,1-3H3,(H,29,30,31)/t26-,27-/m1/s1
InChIKeyZNOXNBXYHRSVAG-KAYWLYCHSA-N
MW482.54 g/mol
LogP5.25
Rot. Bonds6

About (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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 2044952) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID2044952
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name(9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCCOc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2ccccc2OC)cc1OC
InChIInChI=1S/C28H26N4O4/c1-4-35-22-14-13-17(15-23(22)34-3)26-24-25(31-28-29-16-30-32(26)28)18-9-5-8-12-21(18)36-27(24)19-10-6-7-11-20(19)33-2/h5-16,26-27H,4H2,1-3H3,(H,29,30,31)/t26-,27-/m1/s1
InChIKeyZNOXNBXYHRSVAG-KAYWLYCHSA-N
XLogP5.25
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-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 2044950
(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
(9R,11S)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135905867
(9S,11S)-9-(3,4-dimethoxyphenyl)-11-(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 136754937
(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
(9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145984
(9R,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145983
(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
(9R,11S)-11-(4-bromophenyl)-9-(2-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 136688913
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-9-(2-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 2044952) is (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CCOc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2ccccc2OC)cc1OC.
What is the InChIKey of (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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 ZNOXNBXYHRSVAG-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-4-35-22-14-13-17(15-23(22)34-3)26-24-25(31-28-29-16-30-32(26)28)18-9-5-8-12-21(18)36-27(24)19-10-6-7-11-20(19)33-2/h5-16,26-27H,4H2,1-3H3,(H,29,30,31)/t26-,27-/m1/s1.
What are the key properties of (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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 482.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(2-methoxyphenyl)-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 2044952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).