5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C30H33N7O3S — CID 122686538

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(=O)(=O)N4CCCC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O3S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-10-11-26(41(38,39)36-14-6-7-15-36)32-30(24)37(25)29(21-8-4-3-5-9-21)22-12-16-40-17-13-22/h3-5,8-11,18-19,22,29H,6-7,12-17H2,1-2H3
InChIKeyUSBFJDCXGUZHEC-UHFFFAOYSA-N
MW571.71 g/mol
LogP4.49
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686538) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686538
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(S(=O)(=O)N4CCCC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H33N7O3S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-10-11-26(41(38,39)36-14-6-7-15-36)32-30(24)37(25)29(21-8-4-3-5-9-21)22-12-16-40-17-13-22/h3-5,8-11,18-19,22,29H,6-7,12-17H2,1-2H3
InChIKeyUSBFJDCXGUZHEC-UHFFFAOYSA-N
XLogP4.49
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-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 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686538) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-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 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(S(=O)(=O)N4CCCC4)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is USBFJDCXGUZHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-10-11-26(41(38,39)36-14-6-7-15-36)32-30(24)37(25)29(21-8-4-3-5-9-21)22-12-16-40-17-13-22/h3-5,8-11,18-19,22,29H,6-7,12-17H2,1-2H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 571.71 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-pyrrolidin-1-ylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).