11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene

C32H38N8O — CID 122694898

IUPAC11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C[C@@H](C)N[C@@H](C)C4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H38N8O/c1-20-18-39(19-21(2)34-20)28-11-10-26-29-27(16-25(17-33-29)30-22(3)36-37-38(30)4)40(32(26)35-28)31(23-8-6-5-7-9-23)24-12-14-41-15-13-24/h5-11,16-17,20-21,24,31,34H,12-15,18-19H2,1-4H3/t20-,21+,31-/m1/s1
InChIKeySVJNNALTHKGOHM-HSNRCERBSA-N
MW550.71 g/mol
LogP4.89
Rot. Bonds5

About 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene

11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene (PubChem CID 122694898) has the molecular formula C32H38N8O and a molecular weight of 550.71 g/mol. Its IUPAC name is 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene.

Molecular Properties

Compound Name11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene
PubChem CID122694898
Molecular FormulaC32H38N8O
Molecular Weight550.71 g/mol
Exact Mass550.32
IUPAC Name11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4C[C@@H](C)N[C@@H](C)C4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H38N8O/c1-20-18-39(19-21(2)34-20)28-11-10-26-29-27(16-25(17-33-29)30-22(3)36-37-38(30)4)40(32(26)35-28)31(23-8-6-5-7-9-23)24-12-14-41-15-13-24/h5-11,16-17,20-21,24,31,34H,12-15,18-19H2,1-4H3/t20-,21+,31-/m1/s1
InChIKeySVJNNALTHKGOHM-HSNRCERBSA-N
XLogP4.89
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene?
The IUPAC name of 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene (CID 122694898) is 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene.
What is the SMILES notation for 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene?
The canonical SMILES for 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(N4C[C@@H](C)N[C@@H](C)C4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene?
The InChIKey is SVJNNALTHKGOHM-HSNRCERBSA-N. The full InChI is InChI=1S/C32H38N8O/c1-20-18-39(19-21(2)34-20)28-11-10-26-29-27(16-25(17-33-29)30-22(3)36-37-38(30)4)40(32(26)35-28)31(23-8-6-5-7-9-23)24-12-14-41-15-13-24/h5-11,16-17,20-21,24,31,34H,12-15,18-19H2,1-4H3/t20-,21+,31-/m1/s1.
What are the key properties of 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene?
11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene has a molecular weight of 550.71 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-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-hexaene is sourced from PubChem (CID 122694898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).