(9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C30H27N3O3 — CID 92500793

About (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

(9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 92500793) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
• PubChem CID: 92500793
• Molecular Formula: C30H27N3O3
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.21
• IUPAC Name: (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
• SMILES: Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2cc(C)ccc2O[C@H]3c2ccccc2C)cc1
• InChI: InChI=1S/C30H27N3O3/c1-17-10-13-20(14-11-17)25-24-26(31(4)30(35)32(5)29(24)34)27-28(21-9-7-6-8-19(21)3)36-23-15-12-18(2)16-22(23)33(25)27/h6-16,28H,1-5H3/t28-/m0/s1
• InChIKey: CMLJPEKXMCFBOP-NDEPHWFRSA-N
• XLogP: 5.10
• TPSA: 58.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The IUPAC name of (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 92500793) is (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

What is the SMILES notation for (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The canonical SMILES for (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2cc(C)ccc2O[C@H]3c2ccccc2C)cc1.

What is the InChIKey of (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The InChIKey is CMLJPEKXMCFBOP-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-17-10-13-20(14-11-17)25-24-26(31(4)30(35)32(5)29(24)34)27-28(21-9-7-6-8-19(21)3)36-23-15-12-18(2)16-22(23)33(25)27/h6-16,28H,1-5H3/t28-/m0/s1.

What are the key properties of (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

(9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 477.56 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4,12,14-trimethyl-9-(2-methylphenyl)-17-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92500793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).