5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium

C20H19Cl2N3O3 — CID 18504826

IUPAC5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)n[n+]([O-])cc2c1OC1CCCC1
InChIInChI=1S/C20H19Cl2N3O3/c1-27-19-7-6-13-15(20(19)28-12-4-2-3-5-12)11-25(26)24-18(13)8-14-16(21)9-23-10-17(14)22/h6-7,9-12H,2-5,8H2,1H3
InChIKeyWGCLVKDICJNHNO-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.49
Rot. Bonds5

About 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium

5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium (PubChem CID 18504826) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium.

Molecular Properties

Compound Name5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium
PubChem CID18504826
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)n[n+]([O-])cc2c1OC1CCCC1
InChIInChI=1S/C20H19Cl2N3O3/c1-27-19-7-6-13-15(20(19)28-12-4-2-3-5-12)11-25(26)24-18(13)8-14-16(21)9-23-10-17(14)22/h6-7,9-12H,2-5,8H2,1H3
InChIKeyWGCLVKDICJNHNO-UHFFFAOYSA-N
XLogP4.49
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium 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-(3-chloro-5-methyl-4-pyridinyl)-1-(3-cyclohexyloxy-2,4-dimethoxyphenyl)ethanone
CID 142942613
3,5-dichloro-4-[(3-cyclopentyloxy-4-methoxyphenoxy)methyl]pyridine
CID 21187965
2-(6-chloro-2-cyclopentyloxy-3-methoxyphenyl)-N-methylethanamine
CID 117456580
5-(cyclopentylmethyl)-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-2-oxido-3,4-dihydroisoquinolin-2-ium
CID 22626854
2-[8-cyclopentyloxy-4-[(3,5-dichloro-4-pyridinyl)amino]-7-methoxy-2-methylidenechromen-3-yl]ethanol
CID 70308201
1-(6-chloro-2-cyclopentyloxy-3-methoxyphenyl)cyclopentan-1-amine
CID 117494434
7-cyclopentyloxy-N-[(2,6-dichlorophenyl)methyl]-6-methoxy-1-benzofuran-3-amine
CID 24958044
(3-cyclopentyloxy-4-methoxyphenyl)methyl-(3,5-dichloro-4-pyridinyl)azanium dichloride
CID 22123182
1,3-dichloro-2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]benzene
CID 21221257
1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-(5-phenylpentyl)phthalazine
CID 18381615
2-amino-2-(6-chloro-2-cyclopentyloxy-3-methoxyphenyl)ethanol
CID 117460411
2-(6-chloro-2-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117481112

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium?
The IUPAC name of 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium (CID 18504826) is 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium.
What is the SMILES notation for 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium?
The canonical SMILES for 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium is COc1ccc2c(Cc3c(Cl)cncc3Cl)n[n+]([O-])cc2c1OC1CCCC1.
What is the InChIKey of 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium?
The InChIKey is WGCLVKDICJNHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-27-19-7-6-13-15(20(19)28-12-4-2-3-5-12)11-25(26)24-18(13)8-14-16(21)9-23-10-17(14)22/h6-7,9-12H,2-5,8H2,1H3.
What are the key properties of 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium?
5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium has a molecular weight of 420.30 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyloxy-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-3-oxidophthalazin-3-ium is sourced from PubChem (CID 18504826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).