17-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C27H22N2O3 — CID 3098048

IUPAC17-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)c1cccc(NCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1
InChIInChI=1S/C27H22N2O3/c1-15(30)16-7-6-8-17(13-16)28-14-29-26(31)24-22-18-9-2-3-10-19(18)23(25(24)27(29)32)21-12-5-4-11-20(21)22/h2-13,22-25,28H,14H2,1H3
InChIKeyAKDBRLUGEISMNZ-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.15
Rot. Bonds4

About 17-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3098048) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 17-[(3-acetylanilino)methyl]-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-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3098048
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name17-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)c1cccc(NCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1
InChIInChI=1S/C27H22N2O3/c1-15(30)16-7-6-8-17(13-16)28-14-29-26(31)24-22-18-9-2-3-10-19(18)23(25(24)27(29)32)21-12-5-4-11-20(21)22/h2-13,22-25,28H,14H2,1H3
InChIKeyAKDBRLUGEISMNZ-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(1S,2R,6S,7S,8R,10R)-4-[(3-acetylanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716008
17-(anilinomethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3098047
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630
N-(3-acetylphenyl)-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98330308
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
1-[3-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 84682465
1-[3-(2-fluoropropylamino)phenyl]ethanone
CID 84666212
N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9209614
1-[3-(2-methylprop-2-enylamino)phenyl]ethanone
CID 82096283
N-(3-acetylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410437
N-(3-acetylphenyl)-2-(benzotriazol-1-yl)acetamide
CID 863030
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

Frequently Asked Questions

What is the IUPAC name of 17-[(3-acetylanilino)methyl]-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-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3098048) is 17-[(3-acetylanilino)methyl]-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-[(3-acetylanilino)methyl]-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-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(=O)c1cccc(NCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1.
What is the InChIKey of 17-[(3-acetylanilino)methyl]-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 AKDBRLUGEISMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-15(30)16-7-6-8-17(13-16)28-14-29-26(31)24-22-18-9-2-3-10-19(18)23(25(24)27(29)32)21-12-5-4-11-20(21)22/h2-13,22-25,28H,14H2,1H3.
What are the key properties of 17-[(3-acetylanilino)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[(3-acetylanilino)methyl]-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 422.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(3-acetylanilino)methyl]-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 3098048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).