17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

C25H24N3O5+ — CID 78577798

IUPAC17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1OC)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C25H23N3O5/c1-32-13-7-12-28-23-20(24(30)27-25(28)31)18(16-10-5-6-11-17(16)33-2)19-21(26-23)14-8-3-4-9-15(14)22(19)29/h3-6,8-11,18,29H,7,12-13H2,1-2H3,(H,27,30,31)/p+1
InChIKeyIVRULWMZXJSQAP-UHFFFAOYSA-O
MW446.48 g/mol
LogP1.21
Rot. Bonds6

About 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (PubChem CID 78577798) has the molecular formula C25H24N3O5+ and a molecular weight of 446.48 g/mol. Its IUPAC name is 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.

Molecular Properties

Compound Name17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
PubChem CID78577798
Molecular FormulaC25H24N3O5+
Molecular Weight446.48 g/mol
Exact Mass446.17
IUPAC Name17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1OC)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C25H23N3O5/c1-32-13-7-12-28-23-20(24(30)27-25(28)31)18(16-10-5-6-11-17(16)33-2)19-21(26-23)14-8-3-4-9-15(14)22(19)29/h3-6,8-11,18,29H,7,12-13H2,1-2H3,(H,27,30,31)/p+1
InChIKeyIVRULWMZXJSQAP-UHFFFAOYSA-O
XLogP1.21
TPSA107.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione 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-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577744
2-(4-chlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577799
2-(2,3-dichlorophenyl)-17-hydroxy-7-(2-methoxyethyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577727
2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577751
17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577929
2-(2,4-dichlorophenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3164992
(2S)-2-(3-methoxyphenyl)-7-(3-methoxypropyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27891425
(2R)-7-(2-methoxyethyl)-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27891420
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614622
2-(5-bromo-2-methoxyphenyl)-7-methyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3164953
3-(furan-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614627
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The IUPAC name of 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (CID 78577798) is 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.
What is the SMILES notation for 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The canonical SMILES for 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is COCCCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1OC)C1=C(O)c3ccccc3C1=[NH+]2.
What is the InChIKey of 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The InChIKey is IVRULWMZXJSQAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N3O5/c1-32-13-7-12-28-23-20(24(30)27-25(28)31)18(16-10-5-6-11-17(16)33-2)19-21(26-23)14-8-3-4-9-15(14)22(19)29/h3-6,8-11,18,29H,7,12-13H2,1-2H3,(H,27,30,31)/p+1.
What are the key properties of 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione has a molecular weight of 446.48 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-2-(2-methoxyphenyl)-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is sourced from PubChem (CID 78577798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).