[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

C33H29NO3 — CID 3806668

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
SMILESO=C(COC(=O)c1cc2c3c(c1)C1C=CCC1CN3CC1CC=CC21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H29NO3/c35-31(23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-37-33(36)26-16-29-27-10-4-8-24(27)18-34-19-25-9-5-11-28(25)30(17-26)32(29)34/h1-7,10-17,24-25,27-28H,8-9,18-20H2
InChIKeyAWGSQHPFBFJFMK-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.55
Rot. Bonds5

About [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (PubChem CID 3806668) has the molecular formula C33H29NO3 and a molecular weight of 487.60 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
PubChem CID3806668
Molecular FormulaC33H29NO3
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
SMILESO=C(COC(=O)c1cc2c3c(c1)C1C=CCC1CN3CC1CC=CC21)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H29NO3/c35-31(23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-37-33(36)26-16-29-27-10-4-8-24(27)18-34-19-25-9-5-11-28(25)30(17-26)32(29)34/h1-7,10-17,24-25,27-28H,8-9,18-20H2
InChIKeyAWGSQHPFBFJFMK-UHFFFAOYSA-N
XLogP6.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (CID 3806668) is [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is O=C(COC(=O)c1cc2c3c(c1)C1C=CCC1CN3CC1CC=CC21)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The InChIKey is AWGSQHPFBFJFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO3/c35-31(23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-37-33(36)26-16-29-27-10-4-8-24(27)18-34-19-25-9-5-11-28(25)30(17-26)32(29)34/h1-7,10-17,24-25,27-28H,8-9,18-20H2.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is sourced from PubChem (CID 3806668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).