methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

C28H24N4O4 — CID 136752732

About methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (PubChem CID 136752732) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
• PubChem CID: 136752732
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)cc2)n2ncnc2N3)cc1
• InChI: InChI=1S/C28H24N4O4/c1-16-4-13-22-21(14-16)24-23(26(36-22)18-5-7-19(8-6-18)27(33)35-3)25(32-28(31-24)29-15-30-32)17-9-11-20(34-2)12-10-17/h4-15,25-26H,1-3H3,(H,29,30,31)/t25-,26-/m0/s1
• InChIKey: YMUHAPPTWJGBMC-UIOOFZCWSA-N
• XLogP: 4.94
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

The IUPAC name of methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (CID 136752732) is methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is COC(=O)c1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)cc2)n2ncnc2N3)cc1.

What is the InChIKey of methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

The InChIKey is YMUHAPPTWJGBMC-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-16-4-13-22-21(14-16)24-23(26(36-22)18-5-7-19(8-6-18)27(33)35-3)25(32-28(31-24)29-15-30-32)17-9-11-20(34-2)12-10-17/h4-15,25-26H,1-3H3,(H,29,30,31)/t25-,26-/m0/s1.

What are the key properties of methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?

methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate has a molecular weight of 480.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(9S,11S)-11-(4-methoxyphenyl)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is sourced from PubChem (CID 136752732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).