(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C42H44BClN14O6 — CID 159107864

About (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 159107864) has the molecular formula C42H44BClN14O6 and a molecular weight of 887.17 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-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-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 159107864
• Molecular Formula: C42H44BClN14O6
• Molecular Weight: 887.17 g/mol
• Exact Mass: 886.33
• IUPAC Name: (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: COc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cc(C)n1.COc1cc(B(O)O)cc(C)n1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C21H21N7O2.C14H13ClN6O.C7H10BNO3/c1-13-9-14(10-19(24-13)30-2)16-3-4-17-20(25-16)28(15-5-8-27(17)12-15)21(29)26-18-11-22-6-7-23-18;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-5-3-6(8(10)11)4-7(9-5)12-2/h3-4,6-7,9-11,15H,5,8,12H2,1-2H3,(H,23,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);3-4,10-11H,1-2H3/t15-;9-;/m00./s1
• InChIKey: KECRASQBPVMIEJ-NLNGKRTRSA-N
• XLogP: 4.12
• TPSA: 233.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.17
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-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-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 159107864) is (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-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-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-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-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(-c2ccc3c(n2)N(C(=O)Nc2cnccn2)[C@H]2CCN3C2)cc(C)n1.COc1cc(B(O)O)cc(C)n1.O=C(Nc1cnccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is KECRASQBPVMIEJ-NLNGKRTRSA-N. The full InChI is InChI=1S/C21H21N7O2.C14H13ClN6O.C7H10BNO3/c1-13-9-14(10-19(24-13)30-2)16-3-4-17-20(25-16)28(15-5-8-27(17)12-15)21(29)26-18-11-22-6-7-23-18;15-11-2-1-10-13(18-11)21(9-3-6-20(10)8-9)14(22)19-12-7-16-4-5-17-12;1-5-3-6(8(10)11)4-7(9-5)12-2/h3-4,6-7,9-11,15H,5,8,12H2,1-2H3,(H,23,26,29);1-2,4-5,7,9H,3,6,8H2,(H,17,19,22);3-4,10-11H,1-2H3/t15-;9-;/m00./s1.

What are the key properties of (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-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 887.17 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2-methoxy-6-methyl-4-pyridinyl)boronic acid;(9S)-5-(2-methoxy-6-methyl-4-pyridinyl)-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 159107864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).