(9S)-9-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C29H24N4O4 — CID 92703292

About (9S)-9-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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 92703292) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is (9S)-9-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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: 92703292
• Molecular Formula: C29H24N4O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.18
• IUPAC Name: (9S)-9-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[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-c2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C29H24N4O4/c1-16-8-10-17(11-9-16)25-23-26(31(2)29(35)32(3)28(23)34)27-24(18-12-13-21-22(14-18)37-15-36-21)30-19-6-4-5-7-20(19)33(25)27/h4-14,24,30H,15H2,1-3H3/t24-/m0/s1
• InChIKey: WVYVNAVJSXTHRX-DEOSSOPVSA-N
• XLogP: 4.25
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	4.25
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)-12,14-dimethyl-17-(4-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-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92703292) is (9S)-9-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[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-c2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (9S)-9-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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 WVYVNAVJSXTHRX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H24N4O4/c1-16-8-10-17(11-9-16)25-23-26(31(2)29(35)32(3)28(23)34)27-24(18-12-13-21-22(14-18)37-15-36-21)30-19-6-4-5-7-20(19)33(25)27/h4-14,24,30H,15H2,1-3H3/t24-/m0/s1.

What are the key properties of (9S)-9-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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-(1,3-benzodioxol-5-yl)-12,14-dimethyl-17-(4-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 492.54 g/mol, XLogP of 4.25, 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)-12,14-dimethyl-17-(4-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 92703292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).