methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

C28H29N5O4S — CID 152548099

About methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (PubChem CID 152548099) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
• PubChem CID: 152548099
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
• SMILES: COC(=O)c1sc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1OC
• InChI: InChI=1S/C28H29N5O4S/c1-16-22(32(2)31-30-16)19-14-20-21(29-15-19)26-24(25(35-3)27(38-26)28(34)36-4)33(20)23(17-8-6-5-7-9-17)18-10-12-37-13-11-18/h5-9,14-15,18,23H,10-13H2,1-4H3/t23-/m1/s1
• InChIKey: YMXIMONBFKKWNZ-HSZRJFAPSA-N
• XLogP: 5.17
• TPSA: 93.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The IUPAC name of methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (CID 152548099) is methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.

What is the SMILES notation for methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The canonical SMILES for methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is COC(=O)c1sc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1OC.

What is the InChIKey of methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The InChIKey is YMXIMONBFKKWNZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-16-22(32(2)31-30-16)19-14-20-21(29-15-19)26-24(25(35-3)27(38-26)28(34)36-4)33(20)23(17-8-6-5-7-9-17)18-10-12-37-13-11-18/h5-9,14-15,18,23H,10-13H2,1-4H3/t23-/m1/s1.

What are the key properties of methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is sourced from PubChem (CID 152548099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).