2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

C60H64Cl2N10O4 — CID 159529374

About 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol

2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (PubChem CID 159529374) has the molecular formula C60H64Cl2N10O4 and a molecular weight of 1060.14 g/mol. Its IUPAC name is 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
• PubChem CID: 159529374
• Molecular Formula: C60H64Cl2N10O4
• Molecular Weight: 1060.14 g/mol
• Exact Mass: 1058.45
• IUPAC Name: 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol
• SMILES: Cc1ncn(C)c1-c1cnc2c3c(C(C)(C)O)nc(Cl)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c(Cl)nc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/2C30H32ClN5O2/c1-18-27(35(4)17-33-18)21-14-23-26(32-16-21)25-22(15-24(31)34-29(25)30(2,3)37)36(23)28(19-8-6-5-7-9-19)20-10-12-38-13-11-20;1-18-27(35(4)17-33-18)21-14-23-26(32-16-21)25-22(15-24(30(2,3)37)34-29(25)31)36(23)28(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h2*5-9,14-17,20,28,37H,10-13H2,1-4H3/t28-;/m1./s1
• InChIKey: MCUHXLAGDWGDNG-LNLSOMNWSA-N
• XLogP: 12.38
• TPSA: 155.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.14
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?

The IUPAC name of 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol (CID 159529374) is 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol.

What is the SMILES notation for 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?

The canonical SMILES for 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is Cc1ncn(C)c1-c1cnc2c3c(C(C)(C)O)nc(Cl)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.Cc1ncn(C)c1-c1cnc2c3c(Cl)nc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?

The InChIKey is MCUHXLAGDWGDNG-LNLSOMNWSA-N. The full InChI is InChI=1S/2C30H32ClN5O2/c1-18-27(35(4)17-33-18)21-14-23-26(32-16-21)25-22(15-24(31)34-29(25)30(2,3)37)36(23)28(19-8-6-5-7-9-19)20-10-12-38-13-11-20;1-18-27(35(4)17-33-18)21-14-23-26(32-16-21)25-22(15-24(30(2,3)37)34-29(25)31)36(23)28(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h2*5-9,14-17,20,28,37H,10-13H2,1-4H3/t28-;/m1./s1.

What are the key properties of 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol?

2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol has a molecular weight of 1060.14 g/mol, XLogP of 12.38, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl]propan-2-ol;2-[13-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]propan-2-ol is sourced from PubChem (CID 159529374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).