1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid

C23H22ClN5O5S — CID 166784490

IUPAC1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid
SMILESCNC(=O)C(n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O)S(=O)O
InChIInChI=1S/C23H22ClN5O5S/c1-25-21(30)23(35(32)33)29-22(31)16-5-3-2-4-15(16)19(27-29)11-28-10-14-8-20(34-12-13-6-7-13)17(24)9-18(14)26-28/h2-5,8-10,13,23H,6-7,11-12H2,1H3,(H,25,30)(H,32,33)
InChIKeyWCHAAYZUSZKXFN-UHFFFAOYSA-N
MW515.98 g/mol
LogP2.70
Rot. Bonds8

About 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid

1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid (PubChem CID 166784490) has the molecular formula C23H22ClN5O5S and a molecular weight of 515.98 g/mol. Its IUPAC name is 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid
PubChem CID166784490
Molecular FormulaC23H22ClN5O5S
Molecular Weight515.98 g/mol
Exact Mass515.10
IUPAC Name1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid
SMILESCNC(=O)C(n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O)S(=O)O
InChIInChI=1S/C23H22ClN5O5S/c1-25-21(30)23(35(32)33)29-22(31)16-5-3-2-4-15(16)19(27-29)11-28-10-14-8-20(34-12-13-6-7-13)17(24)9-18(14)26-28/h2-5,8-10,13,23H,6-7,11-12H2,1H3,(H,25,30)(H,32,33)
InChIKeyWCHAAYZUSZKXFN-UHFFFAOYSA-N
XLogP2.70
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.98
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid 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-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyclopropylethyl)acetamide
CID 166812733
tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 155658361
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812727
ethyl 2-[4-[[7-chloro-6-(cyclopropylmethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 151841369
2-[4-[[7-cyano-6-(cyclopropylmethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxophthalazin-2-yl]acetic acid
CID 147835228
4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
CID 151689281
4-[3-(cyclopropylmethoxy)-6-[methyl(oxo)silyl]-2-pyridinyl]-2-methylisoquinolin-1-one
CID 123214643
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
[4-(cyclopropylmethoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]sulfamic acid
CID 118021606
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 90490219
N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2700682
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2713554

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid?
The IUPAC name of 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid (CID 166784490) is 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid.
What is the SMILES notation for 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid?
The canonical SMILES for 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid is CNC(=O)C(n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O)S(=O)O.
What is the InChIKey of 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid?
The InChIKey is WCHAAYZUSZKXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5S/c1-25-21(30)23(35(32)33)29-22(31)16-5-3-2-4-15(16)19(27-29)11-28-10-14-8-20(34-12-13-6-7-13)17(24)9-18(14)26-28/h2-5,8-10,13,23H,6-7,11-12H2,1H3,(H,25,30)(H,32,33).
What are the key properties of 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid?
1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid has a molecular weight of 515.98 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-2-(methylamino)-2-oxoethanesulfinic acid is sourced from PubChem (CID 166784490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).