5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C31H37N7O3S — CID 122694845

IUPAC5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(N(C)C(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H37N7O3S/c1-19(2)36(4)31-26-27-24(16-23(17-32-27)28-20(3)34-35-37(28)5)38(30(26)25(18-33-31)42(6,39)40)29(21-10-8-7-9-11-21)22-12-14-41-15-13-22/h7-11,16-19,22,29H,12-15H2,1-6H3/t29-/m1/s1
InChIKeyJPOHSHUCACMYNW-GDLZYMKVSA-N
MW587.75 g/mol
LogP4.95
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 122694845) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID122694845
Molecular FormulaC31H37N7O3S
Molecular Weight587.75 g/mol
Exact Mass587.27
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(N(C)C(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H37N7O3S/c1-19(2)36(4)31-26-27-24(16-23(17-32-27)28-20(3)34-35-37(28)5)38(30(26)25(18-33-31)42(6,39)40)29(21-10-8-7-9-11-21)22-12-14-41-15-13-22/h7-11,16-19,22,29H,12-15H2,1-6H3/t29-/m1/s1
InChIKeyJPOHSHUCACMYNW-GDLZYMKVSA-N
XLogP4.95
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 122694845) is 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is Cc1nnn(C)c1-c1cnc2c3c(N(C)C(C)C)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is JPOHSHUCACMYNW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-19(2)36(4)31-26-27-24(16-23(17-32-27)28-20(3)34-35-37(28)5)38(30(26)25(18-33-31)42(6,39)40)29(21-10-8-7-9-11-21)22-12-14-41-15-13-22/h7-11,16-19,22,29H,12-15H2,1-6H3/t29-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 587.75 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-N-propan-2-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 122694845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).