(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C30H31BrN8 — CID 157247240

About (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 157247240) has the molecular formula C30H31BrN8 and a molecular weight of 583.54 g/mol. Its IUPAC name is (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 157247240
• Molecular Formula: C30H31BrN8
• Molecular Weight: 583.54 g/mol
• Exact Mass: 582.19
• IUPAC Name: (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.Cc1cc(-c2nc3c(cc2Br)N2CC[C@@H](C2)N3)ccn1
• InChI: InChI=1S/C15H15BrN4.C15H16N4/c1-9-6-10(2-4-17-9)14-12(16)7-13-15(19-14)18-11-3-5-20(13)8-11;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12/h2,4,6-7,11H,3,5,8H2,1H3,(H,18,19);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18)/t11-;12-/m00/s1
• InChIKey: AVXRZIAYJOLVLU-DOZIMMIESA-N
• XLogP: 5.67
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 157247240) is (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.Cc1cc(-c2nc3c(cc2Br)N2CC[C@@H](C2)N3)ccn1.

What is the InChIKey of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is AVXRZIAYJOLVLU-DOZIMMIESA-N. The full InChI is InChI=1S/C15H15BrN4.C15H16N4/c1-9-6-10(2-4-17-9)14-12(16)7-13-15(19-14)18-11-3-5-20(13)8-11;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12/h2,4,6-7,11H,3,5,8H2,1H3,(H,18,19);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18)/t11-;12-/m00/s1.

What are the key properties of (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

(9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 583.54 g/mol, XLogP of 5.67, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-bromo-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 157247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).