(9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

C30H26N4O4 — CID 92703310

About (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione

(9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (PubChem CID 92703310) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione.

Molecular Properties

• Compound Name: (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
• PubChem CID: 92703310
• Molecular Formula: C30H26N4O4
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.20
• IUPAC Name: (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
• SMILES: Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1[C@H](c1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C30H26N4O4/c1-16-12-20-21(13-17(16)2)34-26(18-8-6-5-7-9-18)24-27(32(3)30(36)33(4)29(24)35)28(34)25(31-20)19-10-11-22-23(14-19)38-15-37-22/h5-14,25,31H,15H2,1-4H3/t25-/m0/s1
• InChIKey: IUNLSGHMMWVOHK-VWLOTQADSA-N
• XLogP: 4.56
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The IUPAC name of (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione (CID 92703310) is (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[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)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The canonical SMILES for (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is Cc1cc2c(cc1C)-n1c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c1[C@H](c1ccc3c(c1)OCO3)N2.

What is the InChIKey of (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

The InChIKey is IUNLSGHMMWVOHK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-16-12-20-21(13-17(16)2)34-26(18-8-6-5-7-9-18)24-27(32(3)30(36)33(4)29(24)35)28(34)25(31-20)19-10-11-22-23(14-19)38-15-37-22/h5-14,25,31H,15H2,1-4H3/t25-/m0/s1.

What are the key properties of (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione?

(9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione has a molecular weight of 506.56 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(1,3-benzodioxol-5-yl)-4,5,12,14-tetramethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92703310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).