(1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C30H37N7O4 — CID 166613146

About (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

(1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166613146) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

Molecular Properties

• Compound Name: (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166613146
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• SMILES: COc1cc(C(=O)N2CCCC(=O)N3CCCC[C@H]3C(=O)N[C@H](Cc3ccccc3)c3nc(C)nn3CC2)ccn1
• InChI: InChI=1S/C30H37N7O4/c1-21-32-28-24(19-22-9-4-3-5-10-22)33-29(39)25-11-6-7-16-36(25)27(38)12-8-15-35(17-18-37(28)34-21)30(40)23-13-14-31-26(20-23)41-2/h3-5,9-10,13-14,20,24-25H,6-8,11-12,15-19H2,1-2H3,(H,33,39)/t24-,25+/m1/s1
• InChIKey: DCYLSJZQPBOYMG-RPBOFIJWSA-N
• XLogP: 2.71
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The IUPAC name of (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166613146) is (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

What is the SMILES notation for (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The canonical SMILES for (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is COc1cc(C(=O)N2CCCC(=O)N3CCCC[C@H]3C(=O)N[C@H](Cc3ccccc3)c3nc(C)nn3CC2)ccn1.

What is the InChIKey of (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The InChIKey is DCYLSJZQPBOYMG-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-21-32-28-24(19-22-9-4-3-5-10-22)33-29(39)25-11-6-7-16-36(25)27(38)12-8-15-35(17-18-37(28)34-21)30(40)23-13-14-31-26(20-23)41-2/h3-5,9-10,13-14,20,24-25H,6-8,11-12,15-19H2,1-2H3,(H,33,39)/t24-,25+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

(1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 559.67 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166613146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).