(9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C26H22N4O3 — CID 92721086

About (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92721086) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• PubChem CID: 92721086
• Molecular Formula: C26H22N4O3
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.17
• IUPAC Name: (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• SMILES: Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2N[C@@H]3c2ccco2)c1
• InChI: InChI=1S/C26H22N4O3/c1-15-8-6-9-16(14-15)22-20-23(28(2)26(32)29(3)25(20)31)24-21(19-12-7-13-33-19)27-17-10-4-5-11-18(17)30(22)24/h4-14,21,27H,1-3H3/t21-/m1/s1
• InChIKey: HOAWRTWHUPSZRZ-OAQYLSRUSA-N
• XLogP: 4.11
• TPSA: 74.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The IUPAC name of (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92721086) is (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[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-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The canonical SMILES for (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2N[C@@H]3c2ccco2)c1.

What is the InChIKey of (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

The InChIKey is HOAWRTWHUPSZRZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-15-8-6-9-16(14-15)22-20-23(28(2)26(32)29(3)25(20)31)24-21(19-12-7-13-33-19)27-17-10-4-5-11-18(17)30(22)24/h4-14,21,27H,1-3H3/t21-/m1/s1.

What are the key properties of (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?

(9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 438.49 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(furan-2-yl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92721086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).