(2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C26H18Cl4N2O4 — CID 98105594

About (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 98105594) has the molecular formula C26H18Cl4N2O4 and a molecular weight of 564.25 g/mol. Its IUPAC name is (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

• Compound Name: (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• PubChem CID: 98105594
• Molecular Formula: C26H18Cl4N2O4
• Molecular Weight: 564.25 g/mol
• Exact Mass: 562.00
• IUPAC Name: (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• SMILES: CC1=CC2(C)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3C1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12
• InChI: InChI=1S/C26H18Cl4N2O4/c1-10-9-26(2)20-18(22(33)31(24(20)35)15-5-11(27)3-12(28)6-15)17(10)19-21(26)25(36)32(23(19)34)16-7-13(29)4-14(30)8-16/h3-9,17-21H,1-2H3/t17?,18-,19+,20-,21+,26?
• InChIKey: SKKSYTVULWFXOQ-JRDNIAHHSA-N
• XLogP: 5.81
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.25
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The IUPAC name of (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 98105594) is (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

What is the SMILES notation for (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The canonical SMILES for (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CC1=CC2(C)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3C1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12.

What is the InChIKey of (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The InChIKey is SKKSYTVULWFXOQ-JRDNIAHHSA-N. The full InChI is InChI=1S/C26H18Cl4N2O4/c1-10-9-26(2)20-18(22(33)31(24(20)35)15-5-11(27)3-12(28)6-15)17(10)19-21(26)25(36)32(23(19)34)16-7-13(29)4-14(30)8-16/h3-9,17-21H,1-2H3/t17?,18-,19+,20-,21+,26?.

What are the key properties of (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

(2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 564.25 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 98105594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).