2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol

C30H32N4O3 — CID 122687149

About 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol (PubChem CID 122687149) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
• PubChem CID: 122687149
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
• SMILES: Cc1noc(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H32N4O3/c1-18-26(19(2)37-33-18)22-14-25-27(31-16-22)24-15-23(30(3,4)35)17-32-29(24)34(25)28(20-8-6-5-7-9-20)21-10-12-36-13-11-21/h5-9,14-17,21,28,35H,10-13H2,1-4H3
• InChIKey: GFCOZIXLMWHJKK-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 86.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?

The IUPAC name of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol (CID 122687149) is 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol.

What is the SMILES notation for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?

The canonical SMILES for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol is Cc1noc(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?

The InChIKey is GFCOZIXLMWHJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-18-26(19(2)37-33-18)22-14-25-27(31-16-22)24-15-23(30(3,4)35)17-32-29(24)34(25)28(20-8-6-5-7-9-20)21-10-12-36-13-11-21/h5-9,14-17,21,28,35H,10-13H2,1-4H3.

What are the key properties of 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?

2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol has a molecular weight of 496.61 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol is sourced from PubChem (CID 122687149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).