(9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate

C52H60N14O3 — CID 158458503

About (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate

(9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate (PubChem CID 158458503) has the molecular formula C52H60N14O3 and a molecular weight of 929.15 g/mol. Its IUPAC name is (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate.

Molecular Properties

• Compound Name: (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate
• PubChem CID: 158458503
• Molecular Formula: C52H60N14O3
• Molecular Weight: 929.15 g/mol
• Exact Mass: 928.50
• IUPAC Name: (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate
• SMILES: C.C.CCc1cnc(NC(=O)N2c3nc(-c4ccnc(C)c4)ccc3N3CC[C@H]2C3)cn1.CCc1cnc(NC(=O)Oc2ccccc2)cn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1
• InChI: InChI=1S/C22H23N7O.C15H16N4.C13H13N3O2.2CH4/c1-3-16-11-25-20(12-24-16)27-22(30)29-17-7-9-28(13-17)19-5-4-18(26-21(19)29)15-6-8-23-14(2)10-15;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12;1-2-10-8-15-12(9-14-10)16-13(17)18-11-6-4-3-5-7-11;;/h4-6,8,10-12,17H,3,7,9,13H2,1-2H3,(H,25,27,30);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18);3-9H,2H2,1H3,(H,15,16,17);2*1H4/t17-;12-;;;/m00.../s1
• InChIKey: HEWFYPCEDHUFIE-HKSGFVJRSA-N
• XLogP: 9.81
• TPSA: 192.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.15
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate?

The IUPAC name of (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate (CID 158458503) is (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate.

What is the SMILES notation for (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate?

The canonical SMILES for (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate is C.C.CCc1cnc(NC(=O)N2c3nc(-c4ccnc(C)c4)ccc3N3CC[C@H]2C3)cn1.CCc1cnc(NC(=O)Oc2ccccc2)cn1.Cc1cc(-c2ccc3c(n2)N[C@H]2CCN3C2)ccn1.

What is the InChIKey of (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate?

The InChIKey is HEWFYPCEDHUFIE-HKSGFVJRSA-N. The full InChI is InChI=1S/C22H23N7O.C15H16N4.C13H13N3O2.2CH4/c1-3-16-11-25-20(12-24-16)27-22(30)29-17-7-9-28(13-17)19-5-4-18(26-21(19)29)15-6-8-23-14(2)10-15;1-10-8-11(4-6-16-10)13-2-3-14-15(18-13)17-12-5-7-19(14)9-12;1-2-10-8-15-12(9-14-10)16-13(17)18-11-6-4-3-5-7-11;;/h4-6,8,10-12,17H,3,7,9,13H2,1-2H3,(H,25,27,30);2-4,6,8,12H,5,7,9H2,1H3,(H,17,18);3-9H,2H2,1H3,(H,15,16,17);2*1H4/t17-;12-;;;/m00.../s1.

What are the key properties of (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate?

(9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate has a molecular weight of 929.15 g/mol, XLogP of 9.81, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(5-ethylpyrazin-2-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;phenyl N-(5-ethylpyrazin-2-yl)carbamate is sourced from PubChem (CID 158458503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).