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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

C31H33N7O3S — CID 122686426

IUPAC5-[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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CC5CC4CS5(=O)=O)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33N7O3S/c1-19-29(36(2)35-34-19)22-14-26-28(32-16-22)25-8-9-27(37-17-24-15-23(37)18-42(24,39)40)33-31(25)38(26)30(20-6-4-3-5-7-20)21-10-12-41-13-11-21/h3-9,14,16,21,23-24,30H,10-13,15,17-18H2,1-2H3/t23?,24?,30-/m1/s1
InChIKeyNONUGTVBCLZHNV-DPHZAUTASA-N
MW583.72 g/mol
LogP4.08
Rot. Bonds5

About 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (PubChem CID 122686426) has the molecular formula C31H33N7O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.

Molecular Properties

Compound Name5-[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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
PubChem CID122686426
Molecular FormulaC31H33N7O3S
Molecular Weight583.72 g/mol
Exact Mass583.24
IUPAC Name5-[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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CC5CC4CS5(=O)=O)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33N7O3S/c1-19-29(36(2)35-34-19)22-14-26-28(32-16-22)25-8-9-27(37-17-24-15-23(37)18-42(24,39)40)33-31(25)38(26)30(20-6-4-3-5-7-20)21-10-12-41-13-11-21/h3-9,14,16,21,23-24,30H,10-13,15,17-18H2,1-2H3/t23?,24?,30-/m1/s1
InChIKeyNONUGTVBCLZHNV-DPHZAUTASA-N
XLogP4.08
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The IUPAC name of 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide (CID 122686426) is 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide.
What is the SMILES notation for 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The canonical SMILES for 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is Cc1nnn(C)c1-c1cnc2c3ccc(N4CC5CC4CS5(=O)=O)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
The InChIKey is NONUGTVBCLZHNV-DPHZAUTASA-N. The full InChI is InChI=1S/C31H33N7O3S/c1-19-29(36(2)35-34-19)22-14-26-28(32-16-22)25-8-9-27(37-17-24-15-23(37)18-42(24,39)40)33-31(25)38(26)30(20-6-4-3-5-7-20)21-10-12-41-13-11-21/h3-9,14,16,21,23-24,30H,10-13,15,17-18H2,1-2H3/t23?,24?,30-/m1/s1.
What are the key properties of 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide?
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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide has a molecular weight of 583.72 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2λ6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide is sourced from PubChem (CID 122686426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).