(9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C85H89N21O8Si — CID 158396972

About (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158396972) has the molecular formula C85H89N21O8Si and a molecular weight of 1560.87 g/mol. Its IUPAC name is (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158396972
• Molecular Formula: C85H89N21O8Si
• Molecular Weight: 1560.87 g/mol
• Exact Mass: 1559.70
• IUPAC Name: (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C#C[C@@H](C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.C[Si](C)(C)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.N#CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(CCc1ccccc1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C24H23N5O2.C21H27N5O2Si.C21H21N5O2.C19H18N6O2/c30-21(12-9-17-6-2-1-3-7-17)19-10-11-20-23(26-19)29(18-13-15-28(20)16-18)24(31)27-22-8-4-5-14-25-22;1-29(2,3)13-10-18(27)16-7-8-17-20(23-16)26(15-9-12-25(17)14-15)21(28)24-19-6-4-5-11-22-19;1-3-14(2)12-18(27)16-7-8-17-20(23-16)26(15-9-11-25(17)13-15)21(28)24-19-6-4-5-10-22-19;20-9-3-4-16(26)14-6-7-15-18(22-14)25(13-8-11-24(15)12-13)19(27)23-17-5-1-2-10-21-17/h1-8,10-11,14,18H,9,12-13,15-16H2,(H,25,27,31);4-8,11,15H,9-10,12-14H2,1-3H3,(H,22,24,28);1,4-8,10,14-15H,9,11-13H2,2H3,(H,22,24,28);1-2,5-7,10,13H,3-4,8,11-12H2,(H,21,23,27)/t18-;15-;14-,15+;13-/m0010/s1
• InChIKey: GXPXBSCXLBKAQQ-CCXSHKPUSA-N
• XLogP: 13.48
• TPSA: 337.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.87
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158396972) is (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-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-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C#C[C@@H](C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.C[Si](C)(C)CCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.N#CCCC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(CCc1ccccc1)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is GXPXBSCXLBKAQQ-CCXSHKPUSA-N. The full InChI is InChI=1S/C24H23N5O2.C21H27N5O2Si.C21H21N5O2.C19H18N6O2/c30-21(12-9-17-6-2-1-3-7-17)19-10-11-20-23(26-19)29(18-13-15-28(20)16-18)24(31)27-22-8-4-5-14-25-22;1-29(2,3)13-10-18(27)16-7-8-17-20(23-16)26(15-9-12-25(17)14-15)21(28)24-19-6-4-5-11-22-19;1-3-14(2)12-18(27)16-7-8-17-20(23-16)26(15-9-11-25(17)13-15)21(28)24-19-6-4-5-10-22-19;20-9-3-4-16(26)14-6-7-15-18(22-14)25(13-8-11-24(15)12-13)19(27)23-17-5-1-2-10-21-17/h1-8,10-11,14,18H,9,12-13,15-16H2,(H,25,27,31);4-8,11,15H,9-10,12-14H2,1-3H3,(H,22,24,28);1,4-8,10,14-15H,9,11-13H2,2H3,(H,22,24,28);1-2,5-7,10,13H,3-4,8,11-12H2,(H,21,23,27)/t18-;15-;14-,15+;13-/m0010/s1.

What are the key properties of (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1560.87 g/mol, XLogP of 13.48, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(3-cyanopropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3S)-3-methylpent-4-ynoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-phenylpropanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(3-trimethylsilylpropanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158396972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).