tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C56H66ClFN18O4 — CID 157087377

About tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 157087377) has the molecular formula C56H66ClFN18O4 and a molecular weight of 1109.72 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 157087377
• Molecular Formula: C56H66ClFN18O4
• Molecular Weight: 1109.72 g/mol
• Exact Mass: 1108.52
• IUPAC Name: tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Cl)nn3)C[C@@H]12.CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccnc(F)c6n(C6CCCC6)c5n4)nn3)C[C@@H]12.Nc1ncc2c3ccncc3n(C3CCCC3)c2n1
• InChI: InChI=1S/C28H32FN9O2.C14H19ClN4O2.C14H15N5/c1-28(2,3)40-27(39)33-22-18-13-37(14-19(18)22)21-9-8-20(35-36-21)32-26-31-12-17-16-10-11-30-24(29)23(16)38(25(17)34-26)15-6-4-5-7-15;1-14(2,3)21-13(20)16-12-8-6-19(7-9(8)12)11-5-4-10(15)17-18-11;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9/h8-12,15,18-19,22H,4-7,13-14H2,1-3H3,(H,33,39)(H,31,32,34,35);4-5,8-9,12H,6-7H2,1-3H3,(H,16,20);5-9H,1-4H2,(H2,15,17,18)/t18-,19+,22?;8-,9+,12?
• InChIKey: AEGCMBYOKOXHSU-HPESVCBBSA-N
• XLogP: 9.49
• TPSA: 259.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.72
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The IUPAC name of tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 157087377) is tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

What is the SMILES notation for tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The canonical SMILES for tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Cl)nn3)C[C@@H]12.CC(C)(C)OC(=O)NC1[C@H]2CN(c3ccc(Nc4ncc5c6ccnc(F)c6n(C6CCCC6)c5n4)nn3)C[C@@H]12.Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.

What is the InChIKey of tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The InChIKey is AEGCMBYOKOXHSU-HPESVCBBSA-N. The full InChI is InChI=1S/C28H32FN9O2.C14H19ClN4O2.C14H15N5/c1-28(2,3)40-27(39)33-22-18-13-37(14-19(18)22)21-9-8-20(35-36-21)32-26-31-12-17-16-10-11-30-24(29)23(16)38(25(17)34-26)15-6-4-5-7-15;1-14(2,3)21-13(20)16-12-8-6-19(7-9(8)12)11-5-4-10(15)17-18-11;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9/h8-12,15,18-19,22H,4-7,13-14H2,1-3H3,(H,33,39)(H,31,32,34,35);4-5,8-9,12H,6-7H2,1-3H3,(H,16,20);5-9H,1-4H2,(H2,15,17,18)/t18-,19+,22?;8-,9+,12?;.

What are the key properties of tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 1109.72 g/mol, XLogP of 9.49, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,5R)-3-(6-chloropyridazin-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;tert-butyl N-[(1S,5R)-3-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 157087377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).