(9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 92500761

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

(9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 92500761) has the molecular formula C30H27N3O4 and a molecular weight of 493.56 g/mol. Its IUPAC name is (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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: (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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: 92500761
• Molecular Formula: C30H27N3O4
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.20
• IUPAC Name: (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• SMILES: CCOc1ccccc1[C@@H]1Oc2ccccc2-n2c(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3c21
• InChI: InChI=1S/C30H27N3O4/c1-5-36-22-12-8-6-10-20(22)28-27-26-24(29(34)32(4)30(35)31(26)3)25(19-16-14-18(2)15-17-19)33(27)21-11-7-9-13-23(21)37-28/h6-17,28H,5H2,1-4H3/t28-/m0/s1
• InChIKey: RZMYLDBVTQMORP-NDEPHWFRSA-N
• XLogP: 4.88
• TPSA: 67.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 92500761) is (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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(-c3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3c21.

What is the InChIKey of (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 RZMYLDBVTQMORP-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27N3O4/c1-5-36-22-12-8-6-10-20(22)28-27-26-24(29(34)32(4)30(35)31(26)3)25(19-16-14-18(2)15-17-19)33(27)21-11-7-9-13-23(21)37-28/h6-17,28H,5H2,1-4H3/t28-/m0/s1.

What are the key properties of (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

(9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 (9S)-9-(2-ethoxyphenyl)-12,14-dimethyl-17-(4-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 92500761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).