(3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one

C30H36N6O2 — CID 70687533

About (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one

(3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one (PubChem CID 70687533) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one.

Molecular Properties

• Compound Name: (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one
• PubChem CID: 70687533
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one
• SMILES: COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C30H36N6O2/c1-21-17-35(20-31-21)26-12-11-23(15-28(26)38-5)25-19-36(33-32-25)27-16-24(30(2,3)4)13-14-34(29(27)37)18-22-9-7-6-8-10-22/h6-12,15,17,19-20,24,27H,13-14,16,18H2,1-5H3/t24-,27-/m0/s1
• InChIKey: HUDHVXZYRHOKMU-IGKIAQTJSA-N
• XLogP: 5.47
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one?

The IUPAC name of (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one (CID 70687533) is (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one.

What is the SMILES notation for (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one?

The canonical SMILES for (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one is COc1cc(-c2cn([C@H]3C[C@@H](C(C)(C)C)CCN(Cc4ccccc4)C3=O)nn2)ccc1-n1cnc(C)c1.

What is the InChIKey of (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one?

The InChIKey is HUDHVXZYRHOKMU-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-21-17-35(20-31-21)26-12-11-23(15-28(26)38-5)25-19-36(33-32-25)27-16-24(30(2,3)4)13-14-34(29(27)37)18-22-9-7-6-8-10-22/h6-12,15,17,19-20,24,27H,13-14,16,18H2,1-5H3/t24-,27-/m0/s1.

What are the key properties of (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one?

(3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one has a molecular weight of 512.66 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-1-benzyl-5-tert-butyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]azepan-2-one is sourced from PubChem (CID 70687533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).