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

C27H28N6O2 — CID 122694925

IUPAC5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1cncc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C27H28N6O2/c1-17-26(32(2)31-30-17)20-13-21-25(29-14-20)24-22(15-28-16-23(24)34-3)33(21)27(18-7-5-4-6-8-18)19-9-11-35-12-10-19/h4-8,13-16,19,27H,9-12H2,1-3H3
InChIKeyHIJXAVDVPFXKEW-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.71
Rot. Bonds5

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

5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 122694925) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID122694925
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1cncc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1
InChIInChI=1S/C27H28N6O2/c1-17-26(32(2)31-30-17)20-13-21-25(29-14-20)24-22(15-28-16-23(24)34-3)33(21)27(18-7-5-4-6-8-18)19-9-11-35-12-10-19/h4-8,13-16,19,27H,9-12H2,1-3H3
InChIKeyHIJXAVDVPFXKEW-UHFFFAOYSA-N
XLogP4.71
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 122694925) is 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is COc1cncc2c1c1ncc(-c3c(C)nnn3C)cc1n2C(c1ccccc1)C1CCOCC1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is HIJXAVDVPFXKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-26(32(2)31-30-17)20-13-21-25(29-14-20)24-22(15-28-16-23(24)34-3)33(21)27(18-7-5-4-6-8-18)19-9-11-35-12-10-19/h4-8,13-16,19,27H,9-12H2,1-3H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 468.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 122694925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).