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

C27H22N4O3 — CID 92703279

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

(9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92703279) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-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-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• PubChem CID: 92703279
• Molecular Formula: C27H22N4O3
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.17
• IUPAC Name: (9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
• SMILES: Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1)Nc1ccccc1-3
• InChI: InChI=1S/C27H22N4O3/c1-29-24-21(26(33)30(2)27(29)34)23(17-8-4-3-5-9-17)31-20-11-7-6-10-19(20)28-22(25(24)31)16-12-14-18(32)15-13-16/h3-15,22,28,32H,1-2H3/t22-/m0/s1
• InChIKey: YODHWNJWYVCEPD-QFIPXVFZSA-N
• XLogP: 3.92
• TPSA: 81.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-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-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92703279) is (9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-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-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-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-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(O)cc1)Nc1ccccc1-3.

What is the InChIKey of (9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-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 YODHWNJWYVCEPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-29-24-21(26(33)30(2)27(29)34)23(17-8-4-3-5-9-17)31-20-11-7-6-10-19(20)28-22(25(24)31)16-12-14-18(32)15-13-16/h3-15,22,28,32H,1-2H3/t22-/m0/s1.

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

(9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-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 450.50 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-hydroxyphenyl)-12,14-dimethyl-17-phenyl-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 92703279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).