5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

C32H26N6O2 — CID 176628846

About 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 176628846) has the molecular formula C32H26N6O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 176628846
• Molecular Formula: C32H26N6O2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.21
• IUPAC Name: 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)Cc2cn(-c3cccc4ccccc34)c3cccc1c23
• InChI: InChI=1S/C32H26N6O2/c1-37-26-15-8-16-27-29(26)22(19-38(27)25-14-7-12-21-11-5-6-13-23(21)25)18-24(32(37)40)33-31(39)30-34-28(35-36-30)17-20-9-3-2-4-10-20/h2-16,19,24H,17-18H2,1H3,(H,33,39)(H,34,35,36)/t24-/m0/s1
• InChIKey: OMSLONSWWMRUBT-DEOSSOPVSA-N
• XLogP: 4.81
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide (CID 176628846) is 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)Cc2cn(-c3cccc4ccccc34)c3cccc1c23.

What is the InChIKey of 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is OMSLONSWWMRUBT-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H26N6O2/c1-37-26-15-8-16-27-29(26)22(19-38(27)25-14-7-12-21-11-5-6-13-23(21)25)18-24(32(37)40)33-31(39)30-34-28(35-36-30)17-20-9-3-2-4-10-20/h2-16,19,24H,17-18H2,1H3,(H,33,39)(H,34,35,36)/t24-/m0/s1.

What are the key properties of 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 526.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 176628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).