5,11-bis(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-hexaene

C30H31N9O — CID 122686398

IUPAC5,11-bis(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-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31N9O/c1-18-27(37(3)35-33-18)22-16-25-26(31-17-22)23-10-11-24(28-19(2)34-36-38(28)4)32-30(23)39(25)29(20-8-6-5-7-9-20)21-12-14-40-15-13-21/h5-11,16-17,21,29H,12-15H2,1-4H3
InChIKeyBTPPEEJTGIIUOJ-UHFFFAOYSA-N
MW533.64 g/mol
LogP4.81
Rot. Bonds5

About 5,11-bis(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-hexaene

5,11-bis(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-hexaene (PubChem CID 122686398) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 5,11-bis(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-hexaene.

Molecular Properties

Compound Name5,11-bis(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-hexaene
PubChem CID122686398
Molecular FormulaC30H31N9O
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name5,11-bis(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-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H31N9O/c1-18-27(37(3)35-33-18)22-16-25-26(31-17-22)23-10-11-24(28-19(2)34-36-38(28)4)32-30(23)39(25)29(20-8-6-5-7-9-20)21-12-14-40-15-13-21/h5-11,16-17,21,29H,12-15H2,1-4H3
InChIKeyBTPPEEJTGIIUOJ-UHFFFAOYSA-N
XLogP4.81
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5,11-bis(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-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(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-hexaene?
The IUPAC name of 5,11-bis(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-hexaene (CID 122686398) is 5,11-bis(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-hexaene.
What is the SMILES notation for 5,11-bis(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-hexaene?
The canonical SMILES for 5,11-bis(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-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(-c4c(C)nnn4C)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5,11-bis(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-hexaene?
The InChIKey is BTPPEEJTGIIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O/c1-18-27(37(3)35-33-18)22-16-25-26(31-17-22)23-10-11-24(28-19(2)34-36-38(28)4)32-30(23)39(25)29(20-8-6-5-7-9-20)21-12-14-40-15-13-21/h5-11,16-17,21,29H,12-15H2,1-4H3.
What are the key properties of 5,11-bis(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-hexaene?
5,11-bis(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-hexaene has a molecular weight of 533.64 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(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-hexaene is sourced from PubChem (CID 122686398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).