(11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C30H26N2O4S — CID 129444801

About (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 129444801) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 129444801
• Molecular Formula: C30H26N2O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.16
• IUPAC Name: (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1cc(C=c2sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc(OC)c1OC
• InChI: InChI=1S/C30H26N2O4S/c1-34-23-15-18(16-24(35-2)28(23)36-3)17-25-29(33)32-27(20-10-5-4-6-11-20)22-14-13-19-9-7-8-12-21(19)26(22)31-30(32)37-25/h4-12,15-17,27H,13-14H2,1-3H3/t27-/m1/s1
• InChIKey: WHXVSZPQGCSESL-HHHXNRCGSA-N
• XLogP: 4.34
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129444801) is (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cc(C=c2sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc(OC)c1OC.

What is the InChIKey of (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is WHXVSZPQGCSESL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-34-23-15-18(16-24(35-2)28(23)36-3)17-25-29(33)32-27(20-10-5-4-6-11-20)22-14-13-19-9-7-8-12-21(19)26(22)31-30(32)37-25/h4-12,15-17,27H,13-14H2,1-3H3/t27-/m1/s1.

What are the key properties of (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 510.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-phenyl-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 129444801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).