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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-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
SMILESCC(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
InChIInChI=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?;
InChIKeyAEGCMBYOKOXHSU-HPESVCBBSA-N
MW1109.72 g/mol
LogP9.49
Rot. Bonds8
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157087377 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.