7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole

C41H45N15O3 — CID 159816241

About 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole

7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole (PubChem CID 159816241) has the molecular formula C41H45N15O3 and a molecular weight of 795.91 g/mol. Its IUPAC name is 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole
• PubChem CID: 159816241
• Molecular Formula: C41H45N15O3
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.38
• IUPAC Name: 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole
• SMILES: Cc1nnc(-c2cccc(N3CCN(CCn4ncc5c4nc(N)n4c(=O)n(Cc6ccccc6)nc54)CC3)c2)o1.Cc1nnc(-c2cccc(N3CCNCC3)c2)o1
• InChI: InChI=1S/C28H29N11O2.C13H16N4O/c1-19-32-33-26(41-19)21-8-5-9-22(16-21)36-13-10-35(11-14-36)12-15-37-24-23(17-30-37)25-34-38(18-20-6-3-2-4-7-20)28(40)39(25)27(29)31-24;1-10-15-16-13(18-10)11-3-2-4-12(9-11)17-7-5-14-6-8-17/h2-9,16-17H,10-15,18H2,1H3,(H2,29,31);2-4,9,14H,5-8H2,1H3
• InChIKey: NLQQLMUYNGHROT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 195.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole (CID 159816241) is 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole is Cc1nnc(-c2cccc(N3CCN(CCn4ncc5c4nc(N)n4c(=O)n(Cc6ccccc6)nc54)CC3)c2)o1.Cc1nnc(-c2cccc(N3CCNCC3)c2)o1.

What is the InChIKey of 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole?

The InChIKey is NLQQLMUYNGHROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N11O2.C13H16N4O/c1-19-32-33-26(41-19)21-8-5-9-22(16-21)36-13-10-35(11-14-36)12-15-37-24-23(17-30-37)25-34-38(18-20-6-3-2-4-7-20)28(40)39(25)27(29)31-24;1-10-15-16-13(18-10)11-3-2-4-12(9-11)17-7-5-14-6-8-17/h2-9,16-17H,10-15,18H2,1H3,(H2,29,31);2-4,9,14H,5-8H2,1H3.

What are the key properties of 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole?

7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole has a molecular weight of 795.91 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-benzyl-10-[2-[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one;2-methyl-5-(3-piperazin-1-ylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 159816241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).