5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one

C26H31N5O4S — CID 118350819

IUPAC5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)Cc4cccc(O)c4N)CC3)cnn(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C26H31N5O4S/c1-26(10-11-26)18-35-24-21(16-28-31(25(24)33)20-7-3-2-4-8-20)29-12-14-30(15-13-29)36(34)17-19-6-5-9-22(32)23(19)27/h2-9,16,32H,10-15,17-18,27H2,1H3
InChIKeyGRGQLBZKJWRJGZ-UHFFFAOYSA-N
MW509.63 g/mol
LogP2.69
Rot. Bonds8

About 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one

5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one (PubChem CID 118350819) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
PubChem CID118350819
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)Cc4cccc(O)c4N)CC3)cnn(-c3ccccc3)c2=O)CC1
InChIInChI=1S/C26H31N5O4S/c1-26(10-11-26)18-35-24-21(16-28-31(25(24)33)20-7-3-2-4-8-20)29-12-14-30(15-13-29)36(34)17-19-6-5-9-22(32)23(19)27/h2-9,16,32H,10-15,17-18,27H2,1H3
InChIKeyGRGQLBZKJWRJGZ-UHFFFAOYSA-N
XLogP2.69
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one (CID 118350819) is 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one is CC1(COc2c(N3CCN(S(=O)Cc4cccc(O)c4N)CC3)cnn(-c3ccccc3)c2=O)CC1.
What is the InChIKey of 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
The InChIKey is GRGQLBZKJWRJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-26(10-11-26)18-35-24-21(16-28-31(25(24)33)20-7-3-2-4-8-20)29-12-14-30(15-13-29)36(34)17-19-6-5-9-22(32)23(19)27/h2-9,16,32H,10-15,17-18,27H2,1H3.
What are the key properties of 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one?
5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one has a molecular weight of 509.63 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-amino-3-hydroxyphenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one is sourced from PubChem (CID 118350819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).