(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

C24H20N6O — CID 135874684

IUPAC(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
SMILESCCc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1
InChIInChI=1S/C24H20N6O/c1-2-15-9-11-16(12-10-15)23-20-21(18-7-3-4-8-19(18)31-23)26-24-27-28-29-30(24)22(20)17-6-5-13-25-14-17/h3-14,22-23H,2H2,1H3,(H,26,27,29)/t22-,23+/m1/s1
InChIKeyQEJLIXKZDUPPBM-PKTZIBPZSA-N
MW408.47 g/mol
LogP4.19
Rot. Bonds3

About (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

(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 (PubChem CID 135874684) has the molecular formula C24H20N6O and a molecular weight of 408.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135874684
Molecular FormulaC24H20N6O
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Name(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
SMILESCCc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1
InChIInChI=1S/C24H20N6O/c1-2-15-9-11-16(12-10-15)23-20-21(18-7-3-4-8-19(18)31-23)26-24-27-28-29-30(24)22(20)17-6-5-13-25-14-17/h3-14,22-23H,2H2,1H3,(H,26,27,29)/t22-,23+/m1/s1
InChIKeyQEJLIXKZDUPPBM-PKTZIBPZSA-N
XLogP4.19
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
(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
(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
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)-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
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
(9R,11S)-9-(3-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 2013133
11-pyridin-3-yl-9-(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 3458217

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1.
What is the InChIKey of (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?
The InChIKey is QEJLIXKZDUPPBM-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H20N6O/c1-2-15-9-11-16(12-10-15)23-20-21(18-7-3-4-8-19(18)31-23)26-24-27-28-29-30(24)22(20)17-6-5-13-25-14-17/h3-14,22-23H,2H2,1H3,(H,26,27,29)/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135874684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).