3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C49H42ClN9O — CID 160887067

About 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 160887067) has the molecular formula C49H42ClN9O and a molecular weight of 808.39 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

• Compound Name: 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
• PubChem CID: 160887067
• Molecular Formula: C49H42ClN9O
• Molecular Weight: 808.39 g/mol
• Exact Mass: 807.32
• IUPAC Name: 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
• SMILES: Clc1nc2c(cnc3cc(C4CC4)nn32)cc1-c1ccccc1.NC1(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
• InChI: InChI=1S/C31H29N5O.C18H13ClN4/c32-30(17-31(37,18-30)24-12-13-24)23-10-8-21(9-11-23)28-25(19-4-2-1-3-5-19)14-22-16-33-27-15-26(20-6-7-20)35-36(27)29(22)34-28;19-17-14(11-4-2-1-3-5-11)8-13-10-20-16-9-15(12-6-7-12)22-23(16)18(13)21-17/h1-5,8-11,14-16,20,24,37H,6-7,12-13,17-18,32H2;1-5,8-10,12H,6-7H2
• InChIKey: SNTXMWUOHNZUQS-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 132.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.39
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?

The IUPAC name of 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 160887067) is 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

What is the SMILES notation for 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?

The canonical SMILES for 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Clc1nc2c(cnc3cc(C4CC4)nn32)cc1-c1ccccc1.NC1(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.

What is the InChIKey of 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?

The InChIKey is SNTXMWUOHNZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O.C18H13ClN4/c32-30(17-31(37,18-30)24-12-13-24)23-10-8-21(9-11-23)28-25(19-4-2-1-3-5-19)14-22-16-33-27-15-26(20-6-7-20)35-36(27)29(22)34-28;19-17-14(11-4-2-1-3-5-11)8-13-10-20-16-9-15(12-6-7-12)22-23(16)18(13)21-17/h1-5,8-11,14-16,20,24,37H,6-7,12-13,17-18,32H2;1-5,8-10,12H,6-7H2.

What are the key properties of 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?

3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 808.39 g/mol, XLogP of 10.05, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-cyclopropyl-3-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutan-1-ol;12-chloro-4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 160887067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).