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

C37H28N2O2 — CID 124907888

About (1S,8S,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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 124907888) has the molecular formula C37H28N2O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is (1S,8S,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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: 124907888
• Molecular Formula: C37H28N2O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.22
• IUPAC Name: (1S,8S,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione
• SMILES: CCc1ccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C37H28N2O2/c1-2-23-14-20-27(21-15-23)38-22-37-26-18-16-25(17-19-26)32(29-11-5-6-12-30(29)37)33-34(37)36(41)39(35(33)40)31-13-7-9-24-8-3-4-10-28(24)31/h3-22,32-34H,2H2,1H3/b38-22+/t32-,33+,34-,37+/m0/s1
• InChIKey: HEPYDQQPWBTPBQ-JQBJZVCRSA-N
• XLogP: 7.36
• TPSA: 49.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	7.36
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,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione (CID 124907888) is (1S,8S,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-11-azapentacyclo[6.5.4.214,17.02,7.09,13]nonadeca-2,4,6,14(19),15,17-hexaene-10,12-dione is CCc1ccc(/N=C/[C@@]23c4ccc(cc4)[C@@H](c4ccccc42)[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)[C@H]23)cc1.

What is the InChIKey of (1S,8S,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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 HEPYDQQPWBTPBQ-JQBJZVCRSA-N. The full InChI is InChI=1S/C37H28N2O2/c1-2-23-14-20-27(21-15-23)38-22-37-26-18-16-25(17-19-26)32(29-11-5-6-12-30(29)37)33-34(37)36(41)39(35(33)40)31-13-7-9-24-8-3-4-10-28(24)31/h3-22,32-34H,2H2,1H3/b38-22+/t32-,33+,34-,37+/m0/s1.

What are the key properties of (1S,8S,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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 532.64 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,9R,13R)-1-[(4-ethylphenyl)iminomethyl]-11-naphthalen-1-yl-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 124907888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).