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

C28H24N2O4 — CID 3098052

IUPACN-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(CN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)C(C)=O)cc1
InChIInChI=1S/C28H24N2O4/c1-16(31)29(17-11-13-18(34-2)14-12-17)15-30-27(32)25-23-19-7-3-4-8-20(19)24(26(25)28(30)33)22-10-6-5-9-21(22)23/h3-14,23-26H,15H2,1-2H3
InChIKeyJFIHUYSTNZJTQO-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.90
Rot. Bonds4

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

N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3098052) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide
PubChem CID3098052
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC NameN-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(CN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)C(C)=O)cc1
InChIInChI=1S/C28H24N2O4/c1-16(31)29(17-11-13-18(34-2)14-12-17)15-30-27(32)25-23-19-7-3-4-8-20(19)24(26(25)28(30)33)22-10-6-5-9-21(22)23/h3-14,23-26H,15H2,1-2H3
InChIKeyJFIHUYSTNZJTQO-UHFFFAOYSA-N
XLogP3.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

N-dibenzofuran-3-yl-N-[[(15R,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]methyl]acetamide
CID 27788486
N-[[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-methoxyphenyl)acetamide
CID 6567386
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]-N-(4-methoxyphenyl)acetamide
CID 1472554
[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
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565
N-[2-[(15R,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]ethyl]-N-naphthalen-1-ylacetamide
CID 1214717
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
17-(diethylaminomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 551882
N-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 98173487
N-[(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]-4-methoxybenzamide
CID 1007105
N-[(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]-4-methoxybenzamide
CID 1007104
N-[(1,3-dioxoisoindol-2-yl)methyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 1048581

Frequently Asked Questions

What is the IUPAC name of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide (CID 3098052) is N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(N(CN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)C(C)=O)cc1.
What is the InChIKey of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is JFIHUYSTNZJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-16(31)29(17-11-13-18(34-2)14-12-17)15-30-27(32)25-23-19-7-3-4-8-20(19)24(26(25)28(30)33)22-10-6-5-9-21(22)23/h3-14,23-26H,15H2,1-2H3.
What are the key properties of N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide?
N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 452.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)methyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3098052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).