(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C30H27N3O4 — CID 92500668

IUPAC(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCCOc1ccccc1[C@H]1Oc2ccccc2-n2c(-c3ccccc3C)c3c(=O)n(C)c(=O)n(C)c3c21
InChIInChI=1S/C30H27N3O4/c1-5-36-22-16-10-8-14-20(22)28-27-26-24(29(34)32(4)30(35)31(26)3)25(19-13-7-6-12-18(19)2)33(27)21-15-9-11-17-23(21)37-28/h6-17,28H,5H2,1-4H3/t28-/m1/s1
InChIKeyVBXCYVNEBWCALJ-MUUNZHRXSA-N
MW493.56 g/mol
LogP4.88
Rot. Bonds4

About (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92500668) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID92500668
Molecular FormulaC30H27N3O4
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCCOc1ccccc1[C@H]1Oc2ccccc2-n2c(-c3ccccc3C)c3c(=O)n(C)c(=O)n(C)c3c21
InChIInChI=1S/C30H27N3O4/c1-5-36-22-16-10-8-14-20(22)28-27-26-24(29(34)32(4)30(35)31(26)3)25(19-13-7-6-12-18(19)2)33(27)21-15-9-11-17-23(21)37-28/h6-17,28H,5H2,1-4H3/t28-/m1/s1
InChIKeyVBXCYVNEBWCALJ-MUUNZHRXSA-N
XLogP4.88
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92500668) is (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is CCOc1ccccc1[C@H]1Oc2ccccc2-n2c(-c3ccccc3C)c3c(=O)n(C)c(=O)n(C)c3c21.
What is the InChIKey of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is VBXCYVNEBWCALJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-5-36-22-16-10-8-14-20(22)28-27-26-24(29(34)32(4)30(35)31(26)3)25(19-13-7-6-12-18(19)2)33(27)21-15-9-11-17-23(21)37-28/h6-17,28H,5H2,1-4H3/t28-/m1/s1.
What are the key properties of (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 493.56 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92500668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).