[2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate

C29H23NO5 — CID 1107019

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1
InChIInChI=1S/C29H23NO5/c1-16-10-12-17(13-11-16)22(31)15-35-23(32)14-30-28(33)26-24-18-6-2-3-7-19(18)25(27(26)29(30)34)21-9-5-4-8-20(21)24/h2-13,24-27H,14-15H2,1H3/t24?,25?,26-,27-/m1/s1
InChIKeyMXUOSUMPVMRHGA-ATEVHTGXSA-N
MW465.51 g/mol
LogP3.61
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate

[2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate (PubChem CID 1107019) has the molecular formula C29H23NO5 and a molecular weight of 465.51 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
PubChem CID1107019
Molecular FormulaC29H23NO5
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1
InChIInChI=1S/C29H23NO5/c1-16-10-12-17(13-11-16)22(31)15-35-23(32)14-30-28(33)26-24-18-6-2-3-7-19(18)25(27(26)29(30)34)21-9-5-4-8-20(21)24/h2-13,24-27H,14-15H2,1H3/t24?,25?,26-,27-/m1/s1
InChIKeyMXUOSUMPVMRHGA-ATEVHTGXSA-N
XLogP3.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1216782
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3121315
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1217745
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124714302
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98280614
methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1472539
pentyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3114107
pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 40735384
octyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119407
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 23306482
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 660888
[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 98120719

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate (CID 1107019) is [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate is Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate?
The InChIKey is MXUOSUMPVMRHGA-ATEVHTGXSA-N. The full InChI is InChI=1S/C29H23NO5/c1-16-10-12-17(13-11-16)22(31)15-35-23(32)14-30-28(33)26-24-18-6-2-3-7-19(18)25(27(26)29(30)34)21-9-5-4-8-20(21)24/h2-13,24-27H,14-15H2,1H3/t24?,25?,26-,27-/m1/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate?
[2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate has a molecular weight of 465.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate is sourced from PubChem (CID 1107019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).