2-[5-[5-(5-ethenyl-3-methyltriazol-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

C34H34N6O2S — CID 148989504

IUPAC2-[5-[5-(5-ethenyl-3-methyltriazol-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
SMILESC=Cc1nnn(C)c1-c1cnc2c3ccc(-c4ccc(C(C)(C)O)s4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C34H34N6O2S/c1-5-25-32(39(4)38-37-25)23-19-27-30(35-20-23)24-11-12-26(28-13-14-29(43-28)34(2,3)41)36-33(24)40(27)31(21-9-7-6-8-10-21)22-15-17-42-18-16-22/h5-14,19-20,22,31,41H,1,15-18H2,2-4H3/t31-/m1/s1
InChIKeyPXKKZYTUIDNOOK-WJOKGBTCSA-N
MW590.75 g/mol
LogP6.99
Rot. Bonds7

About 2-[5-[5-(5-ethenyl-3-methyltriazol-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-(5-ethenyl-3-methyltriazol-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 148989504) has the molecular formula C34H34N6O2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-[5-[5-(5-ethenyl-3-methyltriazol-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-(5-ethenyl-3-methyltriazol-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 CID148989504
Molecular FormulaC34H34N6O2S
Molecular Weight590.75 g/mol
Exact Mass590.25
IUPAC Name2-[5-[5-(5-ethenyl-3-methyltriazol-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
SMILESC=Cc1nnn(C)c1-c1cnc2c3ccc(-c4ccc(C(C)(C)O)s4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C34H34N6O2S/c1-5-25-32(39(4)38-37-25)23-19-27-30(35-20-23)24-11-12-26(28-13-14-29(43-28)34(2,3)41)36-33(24)40(27)31(21-9-7-6-8-10-21)22-15-17-42-18-16-22/h5-14,19-20,22,31,41H,1,15-18H2,2-4H3/t31-/m1/s1
InChIKeyPXKKZYTUIDNOOK-WJOKGBTCSA-N
XLogP6.99
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[5-(5-ethenyl-3-methyltriazol-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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Related Compounds

US9725449, Example 362
CID 138403679
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032915
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032919
US9725449, Example 221
CID 122686593
US9725449, Example 241
CID 122694888
US9725449, Example 242
CID 122694891
US9725449, Example 352
CID 122694950
US9725449, Example 361
CID 122694953
US9725449, Example 349
CID 122686326
US9725449, Example 163
CID 122686398
US9725449, Example 214
CID 122686426
US9725449, Example 174
CID 122686625

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(5-ethenyl-3-methyltriazol-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-(5-ethenyl-3-methyltriazol-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 148989504) is 2-[5-[5-(5-ethenyl-3-methyltriazol-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-(5-ethenyl-3-methyltriazol-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-(5-ethenyl-3-methyltriazol-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 C=Cc1nnn(C)c1-c1cnc2c3ccc(-c4ccc(C(C)(C)O)s4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[5-(5-ethenyl-3-methyltriazol-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 PXKKZYTUIDNOOK-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H34N6O2S/c1-5-25-32(39(4)38-37-25)23-19-27-30(35-20-23)24-11-12-26(28-13-14-29(43-28)34(2,3)41)36-33(24)40(27)31(21-9-7-6-8-10-21)22-15-17-42-18-16-22/h5-14,19-20,22,31,41H,1,15-18H2,2-4H3/t31-/m1/s1.
What are the key properties of 2-[5-[5-(5-ethenyl-3-methyltriazol-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-(5-ethenyl-3-methyltriazol-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 590.75 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(5-ethenyl-3-methyltriazol-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 148989504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).