2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol

C33H34N6O2S — CID 122694867

IUPAC2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4ccc(C(C)(C)O)s4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H34N6O2S/c1-20-30(38(4)37-36-20)23-18-26-29(34-19-23)24-10-11-25(27-12-13-28(42-27)33(2,3)40)35-32(24)39(26)31(21-8-6-5-7-9-21)22-14-16-41-17-15-22/h5-13,18-19,22,31,40H,14-17H2,1-4H3/t31-/m1/s1
InChIKeyKRMCQRWPGHDODO-WJOKGBTCSA-N
MW578.74 g/mol
LogP6.66
Rot. Bonds6

About 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol

2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol (PubChem CID 122694867) has the molecular formula C33H34N6O2S and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol
PubChem CID122694867
Molecular FormulaC33H34N6O2S
Molecular Weight578.74 g/mol
Exact Mass578.25
IUPAC Name2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4ccc(C(C)(C)O)s4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H34N6O2S/c1-20-30(38(4)37-36-20)23-18-26-29(34-19-23)24-10-11-25(27-12-13-28(42-27)33(2,3)40)35-32(24)39(26)31(21-8-6-5-7-9-21)22-14-16-41-17-15-22/h5-13,18-19,22,31,40H,14-17H2,1-4H3/t31-/m1/s1
InChIKeyKRMCQRWPGHDODO-WJOKGBTCSA-N
XLogP6.66
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol (CID 122694867) is 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(-c4ccc(C(C)(C)O)s4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol?
The InChIKey is KRMCQRWPGHDODO-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H34N6O2S/c1-20-30(38(4)37-36-20)23-18-26-29(34-19-23)24-10-11-25(27-12-13-28(42-27)33(2,3)40)35-32(24)39(26)31(21-8-6-5-7-9-21)22-14-16-41-17-15-22/h5-13,18-19,22,31,40H,14-17H2,1-4H3/t31-/m1/s1.
What are the key properties of 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol?
2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol has a molecular weight of 578.74 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3,5-dimethyltriazol-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-11-yl]thiophen-2-yl]propan-2-ol is sourced from PubChem (CID 122694867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).