(1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione

C32H23ClN2O2 — CID 124907625

About (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione

(1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione (PubChem CID 124907625) has the molecular formula C32H23ClN2O2 and a molecular weight of 503.00 g/mol. Its IUPAC name is (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione
• PubChem CID: 124907625
• Molecular Formula: C32H23ClN2O2
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.14
• IUPAC Name: (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione
• SMILES: Cc1ccccc1/N=C/[C@@]12c3ccc(cc3)[C@@H](c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12
• InChI: InChI=1S/C32H23ClN2O2/c1-19-8-2-6-12-25(19)34-18-32-21-16-14-20(15-17-21)27(22-9-3-4-10-23(22)32)28-29(32)31(37)35(30(28)36)26-13-7-5-11-24(26)33/h2-18,27-29H,1H3/b34-18+/t27-,28-,29-,32+/m0/s1
• InChIKey: CXDPJYYYPHXEDA-VXSBXDPKSA-N
• XLogP: 6.60
• TPSA: 49.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

The IUPAC name of (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione (CID 124907625) is (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione.

What is the SMILES notation for (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

The canonical SMILES for (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione is Cc1ccccc1/N=C/[C@@]12c3ccc(cc3)[C@@H](c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12.

What is the InChIKey of (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

The InChIKey is CXDPJYYYPHXEDA-VXSBXDPKSA-N. The full InChI is InChI=1S/C32H23ClN2O2/c1-19-8-2-6-12-25(19)34-18-32-21-16-14-20(15-17-21)27(22-9-3-4-10-23(22)32)28-29(32)31(37)35(30(28)36)26-13-7-5-11-24(26)33/h2-18,27-29H,1H3/b34-18+/t27-,28-,29-,32+/m0/s1.

What are the key properties of (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione?

(1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione has a molecular weight of 503.00 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,9S,13R)-11-(2-chlorophenyl)-1-[(2-methylphenyl)iminomethyl]-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione is sourced from PubChem (CID 124907625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).