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

C40H32N2O4S — CID 124597684

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

(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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 124597684) has the molecular formula C40H32N2O4S and a molecular weight of 636.77 g/mol. Its IUPAC name is (11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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: 124597684
• Molecular Formula: C40H32N2O4S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.21
• IUPAC Name: (11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(OCc6cccc7ccccc67)cc5)c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C40H32N2O4S/c1-44-34-21-17-28(23-35(34)45-2)38-33-20-16-27-9-4-6-13-32(27)37(33)41-40-42(38)39(43)36(47-40)22-25-14-18-30(19-15-25)46-24-29-11-7-10-26-8-3-5-12-31(26)29/h3-15,17-19,21-23,38H,16,20,24H2,1-2H3/b36-22+/t38-/m1/s1
• InChIKey: PMVGQZJBLUYSBN-IUFRFNOJSA-N
• XLogP: 7.07
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597684) is (11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(OCc6cccc7ccccc67)cc5)c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of (11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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 PMVGQZJBLUYSBN-IUFRFNOJSA-N. The full InChI is InChI=1S/C40H32N2O4S/c1-44-34-21-17-28(23-35(34)45-2)38-33-20-16-27-9-4-6-13-32(27)37(33)41-40-42(38)39(43)36(47-40)22-25-14-18-30(19-15-25)46-24-29-11-7-10-26-8-3-5-12-31(26)29/h3-15,17-19,21-23,38H,16,20,24H2,1-2H3/b36-22+/t38-/m1/s1.

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

(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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 636.77 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)phenyl]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 124597684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).