17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H20ClNO4 — CID 2909959

IUPAC17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(OC)cc1Cl
InChIInChI=1S/C26H20ClNO4/c1-31-19-12-18(20(32-2)11-17(19)27)28-25(29)23-21-13-7-3-4-8-14(13)22(24(23)26(28)30)16-10-6-5-9-15(16)21/h3-12,21-24H,1-2H3
InChIKeyPRPHQJIHHGIHDT-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.75
Rot. Bonds3

About 17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2909959) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is 17-(4-chloro-2,5-dimethoxyphenyl)-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-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2909959
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(OC)cc1Cl
InChIInChI=1S/C26H20ClNO4/c1-31-19-12-18(20(32-2)11-17(19)27)28-25(29)23-21-13-7-3-4-8-14(13)22(24(23)26(28)30)16-10-6-5-9-15(16)21/h3-12,21-24H,1-2H3
InChIKeyPRPHQJIHHGIHDT-UHFFFAOYSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(4-chloro-2,5-dimethoxyphenyl)-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

(15R,19S)-17-(4-chloro-2,5-dimethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 27003832
(15R,19R)-17-(4-chloro-2,5-dimethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 27003834
(1S,2S,6S,7R)-4-(4-chloro-2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541716
(15R,19R)-1-chloro-17-(5-chloro-2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126059735
(15S,19S)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 126190034
(15R,19R)-17-(5-chloro-2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 126190043
(1R,8R,9S,13R)-11-(2,5-dimethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124775735
17-(2,4-dimethoxyphenyl)-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 5174158
(15R,19R)-17-(5-chloro-2-methoxyphenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126376255
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
(15S,19R)-17-(5-chloro-2-hydroxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1217273
17-(4-methoxy-2-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3136626

Frequently Asked Questions

What is the IUPAC name of 17-(4-chloro-2,5-dimethoxyphenyl)-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-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2909959) is 17-(4-chloro-2,5-dimethoxyphenyl)-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-(4-chloro-2,5-dimethoxyphenyl)-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-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1cc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c(OC)cc1Cl.
What is the InChIKey of 17-(4-chloro-2,5-dimethoxyphenyl)-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 PRPHQJIHHGIHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO4/c1-31-19-12-18(20(32-2)11-17(19)27)28-25(29)23-21-13-7-3-4-8-14(13)22(24(23)26(28)30)16-10-6-5-9-15(16)21/h3-12,21-24H,1-2H3.
What are the key properties of 17-(4-chloro-2,5-dimethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(4-chloro-2,5-dimethoxyphenyl)-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 445.90 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-chloro-2,5-dimethoxyphenyl)-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 2909959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).