(9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C54H66BClN14O4 — CID 158175388

About (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

(9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 158175388) has the molecular formula C54H66BClN14O4 and a molecular weight of 1021.48 g/mol. Its IUPAC name is (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• PubChem CID: 158175388
• Molecular Formula: C54H66BClN14O4
• Molecular Weight: 1021.48 g/mol
• Exact Mass: 1020.52
• IUPAC Name: (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• SMILES: CCN(CC)c1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C24H27N7O.C15H25BN2O2.C15H14ClN5O/c1-3-29(4-2)22-11-8-17(15-26-22)19-9-10-20-23(27-19)31(18-12-14-30(20)16-18)24(32)28-21-7-5-6-13-25-21;1-7-18(8-2)13-10-9-12(11-17-13)16-19-14(3,4)15(5,6)20-16;16-12-5-4-11-14(18-12)21(10-6-8-20(11)9-10)15(22)19-13-3-1-2-7-17-13/h5-11,13,15,18H,3-4,12,14,16H2,1-2H3,(H,25,28,32);9-11H,7-8H2,1-6H3;1-5,7,10H,6,8-9H2,(H,17,19,22)/t18-;;10-/m0.0/s1
• InChIKey: FXYAIDYXHJTHBU-QUGXYQOYSA-N
• XLogP: 9.00
• TPSA: 173.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.48
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The IUPAC name of (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 158175388) is (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

What is the SMILES notation for (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The canonical SMILES for (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CCN(CC)c1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.CCN(CC)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Nc1ccccn1)N1c2nc(Cl)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

The InChIKey is FXYAIDYXHJTHBU-QUGXYQOYSA-N. The full InChI is InChI=1S/C24H27N7O.C15H25BN2O2.C15H14ClN5O/c1-3-29(4-2)22-11-8-17(15-26-22)19-9-10-20-23(27-19)31(18-12-14-30(20)16-18)24(32)28-21-7-5-6-13-25-21;1-7-18(8-2)13-10-9-12(11-17-13)16-19-14(3,4)15(5,6)20-16;16-12-5-4-11-14(18-12)21(10-6-8-20(11)9-10)15(22)19-13-3-1-2-7-17-13/h5-11,13,15,18H,3-4,12,14,16H2,1-2H3,(H,25,28,32);9-11H,7-8H2,1-6H3;1-5,7,10H,6,8-9H2,(H,17,19,22)/t18-;;10-/m0.0/s1.

What are the key properties of (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?

(9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1021.48 g/mol, XLogP of 9.00, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[6-(diethylamino)-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 158175388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).