methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate

C29H30N6O4 — CID 122686356

IUPACmethyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
SMILESCOC(=O)c1cnc(OC)c2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C29H30N6O4/c1-17-25(34(2)33-32-17)20-14-22-24(30-15-20)23-27(21(29(36)38-4)16-31-28(23)37-3)35(22)26(18-8-6-5-7-9-18)19-10-12-39-13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3/t26-/m1/s1
InChIKeyXJDRWSQGZMYXCJ-AREMUKBSSA-N
MW526.60 g/mol
LogP4.50
Rot. Bonds6

About methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate

methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate (PubChem CID 122686356) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
PubChem CID122686356
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Namemethyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
SMILESCOC(=O)c1cnc(OC)c2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C29H30N6O4/c1-17-25(34(2)33-32-17)20-14-22-24(30-15-20)23-27(21(29(36)38-4)16-31-28(23)37-3)35(22)26(18-8-6-5-7-9-18)19-10-12-39-13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3/t26-/m1/s1
InChIKeyXJDRWSQGZMYXCJ-AREMUKBSSA-N
XLogP4.50
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
The IUPAC name of methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate (CID 122686356) is methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate.
What is the SMILES notation for methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
The canonical SMILES for methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate is COC(=O)c1cnc(OC)c2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12.
What is the InChIKey of methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
The InChIKey is XJDRWSQGZMYXCJ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-17-25(34(2)33-32-17)20-14-22-24(30-15-20)23-27(21(29(36)38-4)16-31-28(23)37-3)35(22)26(18-8-6-5-7-9-18)19-10-12-39-13-11-19/h5-9,14-16,19,26H,10-13H2,1-4H3/t26-/m1/s1.
What are the key properties of methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate?
methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate has a molecular weight of 526.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate is sourced from PubChem (CID 122686356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).