methyl 5-(3,5-dimethyl-1,2-oxazol-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

C30H30N4O5 — CID 122686544

IUPACmethyl 5-(3,5-dimethyl-1,2-oxazol-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)noc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C30H30N4O5/c1-17-24(18(2)39-33-17)21-14-23-26(31-15-21)25-28(22(30(35)37-4)16-32-29(25)36-3)34(23)27(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3/t27-/m1/s1
InChIKeyKGBSMRHHWRMEJX-HHHXNRCGSA-N
MW526.59 g/mol
LogP5.67
Rot. Bonds6

About methyl 5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 122686544) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is methyl 5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 CID122686544
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Namemethyl 5-(3,5-dimethyl-1,2-oxazol-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)noc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12
InChIInChI=1S/C30H30N4O5/c1-17-24(18(2)39-33-17)21-14-23-26(31-15-21)25-28(22(30(35)37-4)16-32-29(25)36-3)34(23)27(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3/t27-/m1/s1
InChIKeyKGBSMRHHWRMEJX-HHHXNRCGSA-N
XLogP5.67
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 122686544) is methyl 5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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)noc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c12.
What is the InChIKey of methyl 5-(3,5-dimethyl-1,2-oxazol-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 KGBSMRHHWRMEJX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-17-24(18(2)39-33-17)21-14-23-26(31-15-21)25-28(22(30(35)37-4)16-32-29(25)36-3)34(23)27(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-16,20,27H,10-13H2,1-4H3/t27-/m1/s1.
What are the key properties of methyl 5-(3,5-dimethyl-1,2-oxazol-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-dimethyl-1,2-oxazol-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 526.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethyl-1,2-oxazol-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 122686544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).