(9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H20N6O2 — CID 135874678

IUPAC(9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)cc1
InChIInChI=1S/C24H20N6O2/c1-2-31-17-11-9-15(10-12-17)23-20-21(18-7-3-4-8-19(18)32-23)26-24-27-28-29-30(24)22(20)16-6-5-13-25-14-16/h3-14,22-23H,2H2,1H3,(H,26,27,29)/t22-,23-/m0/s1
InChIKeyBJJSCHDVTPLBGU-GOTSBHOMSA-N
MW424.46 g/mol
LogP4.03
Rot. Bonds4

About (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 135874678) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name(9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID135874678
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name(9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)cc1
InChIInChI=1S/C24H20N6O2/c1-2-31-17-11-9-15(10-12-17)23-20-21(18-7-3-4-8-19(18)32-23)26-24-27-28-29-30(24)22(20)16-6-5-13-25-14-16/h3-14,22-23H,2H2,1H3,(H,26,27,29)/t22-,23-/m0/s1
InChIKeyBJJSCHDVTPLBGU-GOTSBHOMSA-N
XLogP4.03
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9S,11R)-9-(4-ethylphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135874684
(9R,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800972
(9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135874679
(9R,11R)-9-(2-methylphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135874647
9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135773629
(9S,11S)-11-(2-methoxyphenyl)-9-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 135874637
(9S,11R)-9-(4-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2020019
4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
CID 135773643
(9S,11R)-4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,13,15-hexaene
CID 135874724
(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-(4-ethoxyphenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136754934
methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
CID 135633551

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 135874678) is (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)n2nnnc2N3)cc1.
What is the InChIKey of (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is BJJSCHDVTPLBGU-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H20N6O2/c1-2-31-17-11-9-15(10-12-17)23-20-21(18-7-3-4-8-19(18)32-23)26-24-27-28-29-30(24)22(20)16-6-5-13-25-14-16/h3-14,22-23H,2H2,1H3,(H,26,27,29)/t22-,23-/m0/s1.
What are the key properties of (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 424.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 135874678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).