2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol

C29H32N6O2 — CID 122694955

IUPAC2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc2c(cn1)c1ncc(C(C)(C)O)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C29H32N6O2/c1-18-27(34(4)33-32-18)23-15-24-22(17-30-23)26-25(14-21(16-31-26)29(2,3)36)35(24)28(19-8-6-5-7-9-19)20-10-12-37-13-11-20/h5-9,14-17,20,28,36H,10-13H2,1-4H3
InChIKeyGUESIHAGQSIQQN-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.93
Rot. Bonds5

About 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol

2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol (PubChem CID 122694955) 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-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
PubChem CID122694955
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cc2c(cn1)c1ncc(C(C)(C)O)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C29H32N6O2/c1-18-27(34(4)33-32-18)23-15-24-22(17-30-23)26-25(14-21(16-31-26)29(2,3)36)35(24)28(19-8-6-5-7-9-19)20-10-12-37-13-11-20/h5-9,14-17,20,28,36H,10-13H2,1-4H3
InChIKeyGUESIHAGQSIQQN-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-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-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-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The IUPAC name of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol (CID 122694955) is 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol is Cc1nnn(C)c1-c1cc2c(cn1)c1ncc(C(C)(C)O)cc1n2C(c1ccccc1)C1CCOCC1.
What is the InChIKey of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
The InChIKey is GUESIHAGQSIQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-18-27(34(4)33-32-18)23-15-24-22(17-30-23)26-25(14-21(16-31-26)29(2,3)36)35(24)28(19-8-6-5-7-9-19)20-10-12-37-13-11-20/h5-9,14-17,20,28,36H,10-13H2,1-4H3.
What are the key properties of 2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol?
2-[11-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-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-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]propan-2-ol is sourced from PubChem (CID 122694955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).