(11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C31H36N8O4 — CID 157017397

About (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 157017397) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

• Compound Name: (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• PubChem CID: 157017397
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• SMILES: CC(C)C[C@H]1NC(=O)CN(C(=O)c2cn(-c3ccccc3)nn2)CCCOc2cccc(c2)-c2nccn2CCNC1=O
• InChI: InChI=1S/C31H36N8O4/c1-22(2)18-26-30(41)33-13-16-37-15-12-32-29(37)23-8-6-11-25(19-23)43-17-7-14-38(21-28(40)34-26)31(42)27-20-39(36-35-27)24-9-4-3-5-10-24/h3-6,8-12,15,19-20,22,26H,7,13-14,16-18,21H2,1-2H3,(H,33,41)(H,34,40)/t26-/m1/s1
• InChIKey: NQPMILOGXPKTJJ-AREMUKBSSA-N
• XLogP: 2.70
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The IUPAC name of (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 157017397) is (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

What is the SMILES notation for (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The canonical SMILES for (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is CC(C)C[C@H]1NC(=O)CN(C(=O)c2cn(-c3ccccc3)nn2)CCCOc2cccc(c2)-c2nccn2CCNC1=O.

What is the InChIKey of (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The InChIKey is NQPMILOGXPKTJJ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-22(2)18-26-30(41)33-13-16-37-15-12-32-29(37)23-8-6-11-25(19-23)43-17-7-14-38(21-28(40)34-26)31(42)27-20-39(36-35-27)24-9-4-3-5-10-24/h3-6,8-12,15,19-20,22,26H,7,13-14,16-18,21H2,1-2H3,(H,33,41)(H,34,40)/t26-/m1/s1.

What are the key properties of (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

(11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 584.68 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 157017397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).