(9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H24N4O3 — CID 136752505

About (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136752505) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136752505
• Molecular Formula: C27H24N4O3
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.18
• IUPAC Name: (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1cccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2)n2ncnc2N3)c1OC
• InChI: InChI=1S/C27H24N4O3/c1-16-12-13-20-19(14-16)23-22(26(34-20)18-10-7-11-21(32-2)25(18)33-3)24(17-8-5-4-6-9-17)31-27(30-23)28-15-29-31/h4-15,24,26H,1-3H3,(H,28,29,30)/t24-,26+/m0/s1
• InChIKey: XNJLZUVTTLNRHS-AZGAKELHSA-N
• XLogP: 5.16
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136752505) is (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1cccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2)n2ncnc2N3)c1OC.

What is the InChIKey of (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is XNJLZUVTTLNRHS-AZGAKELHSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-16-12-13-20-19(14-16)23-22(26(34-20)18-10-7-11-21(32-2)25(18)33-3)24(17-8-5-4-6-9-17)31-27(30-23)28-15-29-31/h4-15,24,26H,1-3H3,(H,28,29,30)/t24-,26+/m0/s1.

What are the key properties of (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 452.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-9-(2,3-dimethoxyphenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136752505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).