4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline

C26H21Cl2N5O — CID 136918913

About 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline

4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline (PubChem CID 136918913) has the molecular formula C26H21Cl2N5O and a molecular weight of 490.39 g/mol. Its IUPAC name is 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline
• PubChem CID: 136918913
• Molecular Formula: C26H21Cl2N5O
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.11
• IUPAC Name: 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N3)cc1
• InChI: InChI=1S/C26H21Cl2N5O/c1-32(2)17-10-7-15(8-11-17)25-22-23(19-5-3-4-6-21(19)34-25)31-26-29-14-30-33(26)24(22)18-12-9-16(27)13-20(18)28/h3-14,24-25H,1-2H3,(H,29,30,31)/t24-,25-/m1/s1
• InChIKey: QIDDVIIQYDDLQP-JWQCQUIFSA-N
• XLogP: 6.21
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline?

The IUPAC name of 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline (CID 136918913) is 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline?

The canonical SMILES for 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N3)cc1.

What is the InChIKey of 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline?

The InChIKey is QIDDVIIQYDDLQP-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H21Cl2N5O/c1-32(2)17-10-7-15(8-11-17)25-22-23(19-5-3-4-6-21(19)34-25)31-26-29-14-30-33(26)24(22)18-12-9-16(27)13-20(18)28/h3-14,24-25H,1-2H3,(H,29,30,31)/t24-,25-/m1/s1.

What are the key properties of 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline?

4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline has a molecular weight of 490.39 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9R,11S)-11-(2,4-dichlorophenyl)-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]-N,N-dimethylaniline is sourced from PubChem (CID 136918913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).