(10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C25H35N9O3 — CID 166617545

About (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166617545) has the molecular formula C25H35N9O3 and a molecular weight of 509.62 g/mol. Its IUPAC name is (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

• Compound Name: (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• PubChem CID: 166617545
• Molecular Formula: C25H35N9O3
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.29
• IUPAC Name: (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)c1ccc3n[nH]nc3c1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
• InChI: InChI=1S/C25H35N9O3/c1-15(2)13-21-23-26-17(4)30-34(23)12-11-33(10-6-7-22(35)32(5)16(3)24(36)27-21)25(37)18-8-9-19-20(14-18)29-31-28-19/h8-9,14-16,21H,6-7,10-13H2,1-5H3,(H,27,36)(H,28,29,31)/t16-,21+/m0/s1
• InChIKey: CXVXXMSPYYMIDY-HRAATJIYSA-N
• XLogP: 1.84
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The IUPAC name of (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166617545) is (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

What is the SMILES notation for (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The canonical SMILES for (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)c1ccc3n[nH]nc3c1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C.

What is the InChIKey of (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

The InChIKey is CXVXXMSPYYMIDY-HRAATJIYSA-N. The full InChI is InChI=1S/C25H35N9O3/c1-15(2)13-21-23-26-17(4)30-34(23)12-11-33(10-6-7-22(35)32(5)16(3)24(36)27-21)25(37)18-8-9-19-20(14-18)29-31-28-19/h8-9,14-16,21H,6-7,10-13H2,1-5H3,(H,27,36)(H,28,29,31)/t16-,21+/m0/s1.

What are the key properties of (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?

(10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 509.62 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166617545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).