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

C30H35N7O3S — CID 122694840

IUPAC5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCCN(C)c1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C30H35N7O3S/c1-6-35(3)30-25-26-23(16-22(17-31-26)27-19(2)33-34-36(27)4)37(29(25)24(18-32-30)41(5,38)39)28(20-10-8-7-9-11-20)21-12-14-40-15-13-21/h7-11,16-18,21,28H,6,12-15H2,1-5H3/t28-/m1/s1
InChIKeyGUPOQZNIXJZXAK-MUUNZHRXSA-N
MW573.72 g/mol
LogP4.56
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 122694840) has the molecular formula C30H35N7O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID122694840
Molecular FormulaC30H35N7O3S
Molecular Weight573.72 g/mol
Exact Mass573.25
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCCN(C)c1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C30H35N7O3S/c1-6-35(3)30-25-26-23(16-22(17-31-26)27-19(2)33-34-36(27)4)37(29(25)24(18-32-30)41(5,38)39)28(20-10-8-7-9-11-20)21-12-14-40-15-13-21/h7-11,16-18,21,28H,6,12-15H2,1-5H3/t28-/m1/s1
InChIKeyGUPOQZNIXJZXAK-MUUNZHRXSA-N
XLogP4.56
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 122694840) is 5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is CCN(C)c1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is GUPOQZNIXJZXAK-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35N7O3S/c1-6-35(3)30-25-26-23(16-22(17-31-26)27-19(2)33-34-36(27)4)37(29(25)24(18-32-30)41(5,38)39)28(20-10-8-7-9-11-20)21-12-14-40-15-13-21/h7-11,16-18,21,28H,6,12-15H2,1-5H3/t28-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-N-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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 573.72 g/mol, XLogP of 4.56, 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-ethyl-N-methyl-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-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 122694840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).