(9R)-12,14-dimethyl-9-(2-methylphenyl)-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

C29H25N3O3 — CID 92500734

About (9R)-12,14-dimethyl-9-(2-methylphenyl)-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

(9R)-12,14-dimethyl-9-(2-methylphenyl)-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 92500734) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (9R)-12,14-dimethyl-9-(2-methylphenyl)-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: (9R)-12,14-dimethyl-9-(2-methylphenyl)-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: 92500734
• Molecular Formula: C29H25N3O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.19
• IUPAC Name: (9R)-12,14-dimethyl-9-(2-methylphenyl)-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: Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@@H]3c2ccccc2C)cc1
• InChI: InChI=1S/C29H25N3O3/c1-17-13-15-19(16-14-17)24-23-25(30(3)29(34)31(4)28(23)33)26-27(20-10-6-5-9-18(20)2)35-22-12-8-7-11-21(22)32(24)26/h5-16,27H,1-4H3/t27-/m1/s1
• InChIKey: IPKHUZHJGRESIH-HHHXNRCGSA-N
• XLogP: 4.79
• TPSA: 58.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R)-12,14-dimethyl-9-(2-methylphenyl)-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 (9R)-12,14-dimethyl-9-(2-methylphenyl)-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 92500734) is (9R)-12,14-dimethyl-9-(2-methylphenyl)-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 (9R)-12,14-dimethyl-9-(2-methylphenyl)-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 (9R)-12,14-dimethyl-9-(2-methylphenyl)-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 Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2O[C@@H]3c2ccccc2C)cc1.

What is the InChIKey of (9R)-12,14-dimethyl-9-(2-methylphenyl)-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 IPKHUZHJGRESIH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-17-13-15-19(16-14-17)24-23-25(30(3)29(34)31(4)28(23)33)26-27(20-10-6-5-9-18(20)2)35-22-12-8-7-11-21(22)32(24)26/h5-16,27H,1-4H3/t27-/m1/s1.

What are the key properties of (9R)-12,14-dimethyl-9-(2-methylphenyl)-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?

(9R)-12,14-dimethyl-9-(2-methylphenyl)-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 463.54 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-12,14-dimethyl-9-(2-methylphenyl)-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 92500734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).