(15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C37H28N2O4 — CID 124559013

About (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 124559013) has the molecular formula C37H28N2O4 and a molecular weight of 564.64 g/mol. Its IUPAC name is (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 124559013
• Molecular Formula: C37H28N2O4
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.20
• IUPAC Name: (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: COc1cc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C37H28N2O4/c1-42-31-19-22(17-18-30(31)43-21-24-11-8-10-23-9-2-3-12-25(23)24)20-38-39-36(40)34-32-26-13-4-5-14-27(26)33(35(34)37(39)41)29-16-7-6-15-28(29)32/h2-20,32-35H,21H2,1H3/b38-20-/t32?,33?,34-,35+
• InChIKey: IHNOGUGEPVGUPJ-GGHZCMHHSA-N
• XLogP: 6.65
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 124559013) is (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1cc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is IHNOGUGEPVGUPJ-GGHZCMHHSA-N. The full InChI is InChI=1S/C37H28N2O4/c1-42-31-19-22(17-18-30(31)43-21-24-11-8-10-23-9-2-3-12-25(23)24)20-38-39-36(40)34-32-26-13-4-5-14-27(26)33(35(34)37(39)41)29-16-7-6-15-28(29)32/h2-20,32-35H,21H2,1H3/b38-20-/t32?,33?,34-,35+.

What are the key properties of (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 564.64 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 124559013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).