17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H23NO3 — CID 2920657

IUPAC17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCOCc1ccccc1
InChIInChI=1S/C27H23NO3/c29-26-24-22-18-10-4-5-11-19(18)23(21-13-7-6-12-20(21)22)25(24)27(30)28(26)14-15-31-16-17-8-2-1-3-9-17/h1-13,22-25H,14-16H2
InChIKeyMSNYUCPPAIAHSK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.10
Rot. Bonds5

About 17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2920657) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 17-(2-phenylmethoxyethyl)-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 Name17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2920657
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCOCc1ccccc1
InChIInChI=1S/C27H23NO3/c29-26-24-22-18-10-4-5-11-19(18)23(21-13-7-6-12-20(21)22)25(24)27(30)28(26)14-15-31-16-17-8-2-1-3-9-17/h1-13,22-25H,14-16H2
InChIKeyMSNYUCPPAIAHSK-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-(2-phenylmethoxyethyl)-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 17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2920657) is 17-(2-phenylmethoxyethyl)-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 17-(2-phenylmethoxyethyl)-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 17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CCOCc1ccccc1.
What is the InChIKey of 17-(2-phenylmethoxyethyl)-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 MSNYUCPPAIAHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c29-26-24-22-18-10-4-5-11-19(18)23(21-13-7-6-12-20(21)22)25(24)27(30)28(26)14-15-31-16-17-8-2-1-3-9-17/h1-13,22-25H,14-16H2.
What are the key properties of 17-(2-phenylmethoxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(2-phenylmethoxyethyl)-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 409.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-phenylmethoxyethyl)-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 2920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).