2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol

C29H32N6O2 — CID 122686830

IUPAC2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C29H32N6O2/c1-18-26(34(4)33-32-18)23-11-10-22-25-24(16-21(17-30-25)29(2,3)36)35(28(22)31-23)27(19-8-6-5-7-9-19)20-12-14-37-15-13-20/h5-11,16-17,20,27,36H,12-15H2,1-4H3
InChIKeyFXTRMHXILRGJEU-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.93
Rot. Bonds5

About 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol

2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol (PubChem CID 122686830) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol
PubChem CID122686830
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2n1
InChIInChI=1S/C29H32N6O2/c1-18-26(34(4)33-32-18)23-11-10-22-25-24(16-21(17-30-25)29(2,3)36)35(28(22)31-23)27(19-8-6-5-7-9-19)20-12-14-37-15-13-20/h5-11,16-17,20,27,36H,12-15H2,1-4H3
InChIKeyFXTRMHXILRGJEU-UHFFFAOYSA-N
XLogP4.93
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol?
The IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol (CID 122686830) is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol is Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2n1.
What is the InChIKey of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol?
The InChIKey is FXTRMHXILRGJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-18-26(34(4)33-32-18)23-11-10-22-25-24(16-21(17-30-25)29(2,3)36)35(28(22)31-23)27(19-8-6-5-7-9-19)20-12-14-37-15-13-20/h5-11,16-17,20,27,36H,12-15H2,1-4H3.
What are the key properties of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol?
2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol has a molecular weight of 496.62 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]propan-2-ol is sourced from PubChem (CID 122686830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).