(10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C32H38N8O3 — CID 166618875

About (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166618875) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166618875
• Molecular Formula: C32H38N8O3
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.31
• IUPAC Name: (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: Cc1nc2ccc(C(=O)N3CCCC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)c4nc(-c5ccccc5)nn4CC3)cc2nc1C
• InChI: InChI=1S/C32H38N8O3/c1-19(2)28-30-37-29(23-10-7-6-8-11-23)38-40(30)17-16-39(15-9-12-27(41)35-22(5)31(42)36-28)32(43)24-13-14-25-26(18-24)34-21(4)20(3)33-25/h6-8,10-11,13-14,18-19,22,28H,9,12,15-17H2,1-5H3,(H,35,41)(H,36,42)/t22-,28+/m1/s1
• InChIKey: VESBYHUSFGNAJF-DFHRPNOPSA-N
• XLogP: 3.76
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166618875) is (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2ccc(C(=O)N3CCCC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)c4nc(-c5ccccc5)nn4CC3)cc2nc1C.

What is the InChIKey of (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is VESBYHUSFGNAJF-DFHRPNOPSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-19(2)28-30-37-29(23-10-7-6-8-11-23)38-40(30)17-16-39(15-9-12-27(41)35-22(5)31(42)36-28)32(43)24-13-14-25-26(18-24)34-21(4)20(3)33-25/h6-8,10-11,13-14,18-19,22,28H,9,12,15-17H2,1-5H3,(H,35,41)(H,36,42)/t22-,28+/m1/s1.

What are the key properties of (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 582.71 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166618875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).