ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

C28H23NO4 — CID 2891774

IUPACethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O
InChIInChI=1S/C28H23NO4/c1-3-33-27(32)18-12-6-9-15-21(18)29-25(30)23-22-16-10-4-7-13-19(16)28(2,24(23)26(29)31)20-14-8-5-11-17(20)22/h4-15,22-24H,3H2,1-2H3
InChIKeyWUUMRXLAYWDUKN-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.43
Rot. Bonds3

About ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (PubChem CID 2891774) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
PubChem CID2891774
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Nameethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O
InChIInChI=1S/C28H23NO4/c1-3-33-27(32)18-12-6-9-15-21(18)29-25(30)23-22-16-10-4-7-13-19(16)28(2,24(23)26(29)31)20-14-8-5-11-17(20)22/h4-15,22-24H,3H2,1-2H3
InChIKeyWUUMRXLAYWDUKN-UHFFFAOYSA-N
XLogP4.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate with MolForge

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Related Compounds

ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 30398195
methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 27527953
(15R,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 163150619
17-(2,4-dimethylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2836791
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7121560
methyl 4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2920082
(15R,19S)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1376096
(15S,19R)-17-(4-iodo-2-methylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1376097
(15S,19R)-17-(4-acetylphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40511414
4-[(15R,19S)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 7039997
(15S,19S)-17-(4-butoxyphenyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6999663
butyl 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7115787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
The IUPAC name of ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (CID 2891774) is ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.
What is the SMILES notation for ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
The canonical SMILES for ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is CCOC(=O)c1ccccc1N1C(=O)C2C3c4ccccc4C(C)(c4ccccc43)C2C1=O.
What is the InChIKey of ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
The InChIKey is WUUMRXLAYWDUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4/c1-3-33-27(32)18-12-6-9-15-21(18)29-25(30)23-22-16-10-4-7-13-19(16)28(2,24(23)26(29)31)20-14-8-5-11-17(20)22/h4-15,22-24H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate has a molecular weight of 437.50 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is sourced from PubChem (CID 2891774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).