(9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H18N12O — CID 118969516

About (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969516) has the molecular formula C21H18N12O and a molecular weight of 454.46 g/mol. Its IUPAC name is (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 118969516
• Molecular Formula: C21H18N12O
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.17
• IUPAC Name: (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)c1
• InChI: InChI=1S/C21H18N12O/c22-30-26-10-13-7-14(9-15(8-13)29-31-23)17-1-2-18-20(27-17)33(16-3-6-32(18)12-16)21(34)28-19-11-24-4-5-25-19/h1-2,4-5,7-9,11,16H,3,6,10,12H2,(H,25,28,34)/t16-/m0/s1
• InChIKey: CTHUBWSOKMDCOZ-INIZCTEOSA-N
• XLogP: 4.92
• TPSA: 171.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969516) is (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)c1.

What is the InChIKey of (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is CTHUBWSOKMDCOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N12O/c22-30-26-10-13-7-14(9-15(8-13)29-31-23)17-1-2-18-20(27-17)33(16-3-6-32(18)12-16)21(34)28-19-11-24-4-5-25-19/h1-2,4-5,7-9,11,16H,3,6,10,12H2,(H,25,28,34)/t16-/m0/s1.

What are the key properties of (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 454.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[3-azido-5-(azidomethyl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).