4-[[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]sulfonyl]morpholine

C30H33N7O4S — CID 122687191

IUPAC4-[[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]sulfonyl]morpholine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(=O)(=O)N4CCOCC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O4S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-8-9-26(42(38,39)36-12-16-41-17-13-36)32-30(24)37(25)29(21-6-4-3-5-7-21)22-10-14-40-15-11-22/h3-9,18-19,22,29H,10-17H2,1-2H3
InChIKeyHXCFVXPRZOKMAF-UHFFFAOYSA-N
MW587.71 g/mol
LogP3.73
Rot. Bonds6

About 4-[[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]sulfonyl]morpholine

4-[[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]sulfonyl]morpholine (PubChem CID 122687191) has the molecular formula C30H33N7O4S and a molecular weight of 587.71 g/mol. Its IUPAC name is 4-[[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]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[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]sulfonyl]morpholine
PubChem CID122687191
Molecular FormulaC30H33N7O4S
Molecular Weight587.71 g/mol
Exact Mass587.23
IUPAC Name4-[[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]sulfonyl]morpholine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(=O)(=O)N4CCOCC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O4S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-8-9-26(42(38,39)36-12-16-41-17-13-36)32-30(24)37(25)29(21-6-4-3-5-7-21)22-10-14-40-15-11-22/h3-9,18-19,22,29H,10-17H2,1-2H3
InChIKeyHXCFVXPRZOKMAF-UHFFFAOYSA-N
XLogP3.73
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[[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]sulfonyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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]sulfonyl]morpholine?
The IUPAC name of 4-[[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]sulfonyl]morpholine (CID 122687191) is 4-[[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]sulfonyl]morpholine.
What is the SMILES notation for 4-[[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]sulfonyl]morpholine?
The canonical SMILES for 4-[[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]sulfonyl]morpholine is Cc1nnn(C)c1-c1cnc2c3ccc(S(=O)(=O)N4CCOCC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 4-[[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]sulfonyl]morpholine?
The InChIKey is HXCFVXPRZOKMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-8-9-26(42(38,39)36-12-16-41-17-13-36)32-30(24)37(25)29(21-6-4-3-5-7-21)22-10-14-40-15-11-22/h3-9,18-19,22,29H,10-17H2,1-2H3.
What are the key properties of 4-[[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]sulfonyl]morpholine?
4-[[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]sulfonyl]morpholine has a molecular weight of 587.71 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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]sulfonyl]morpholine is sourced from PubChem (CID 122687191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).