3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride

C19H22Cl4N2O2 — CID 90664359

IUPAC3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride
SMILESCN1CCN(Cc2cccc3c(=O)c4ccc(Cl)cc4oc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H19ClN2O2.3ClH/c1-21-7-9-22(10-8-21)12-13-3-2-4-16-18(23)15-6-5-14(20)11-17(15)24-19(13)16;;;/h2-6,11H,7-10,12H2,1H3;3*1H
InChIKeyIUNJSGVQORFLRX-UHFFFAOYSA-N
MW452.21 g/mol
LogP4.61
Rot. Bonds2

About 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride

3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride (PubChem CID 90664359) has the molecular formula C19H22Cl4N2O2 and a molecular weight of 452.21 g/mol. Its IUPAC name is 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride.

Molecular Properties

Compound Name3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride
PubChem CID90664359
Molecular FormulaC19H22Cl4N2O2
Molecular Weight452.21 g/mol
Exact Mass450.04
IUPAC Name3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride
SMILESCN1CCN(Cc2cccc3c(=O)c4ccc(Cl)cc4oc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H19ClN2O2.3ClH/c1-21-7-9-22(10-8-21)12-13-3-2-4-16-18(23)15-6-5-14(20)11-17(15)24-19(13)16;;;/h2-6,11H,7-10,12H2,1H3;3*1H
InChIKeyIUNJSGVQORFLRX-UHFFFAOYSA-N
XLogP4.61
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.21
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1'-Benzylspiro[chroman-2,4'-piperidin]-4-one
CID 2427316
1'-(3-Chlorobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260535
1'-(2-Chloro-6-fluorobenzoyl)-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
CID 7260549
2-Chloro-7-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one
CID 155552487
6-Chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one
CID 162645593
6-Chloro-2-[6-(3-methylpiperidin-1-yl)hexoxy]xanthen-9-one
CID 162672072
6-Chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one
CID 162675540
K-Ras G12C-IN-3
CID 92044410
Flavone, 4'-chloro-8-((diethylamino)methyl)-7-methoxy-3-methyl-
CID 3070246
Flavone, 4'-chloro-7-methoxy-3-methyl-8-(piperidinomethyl)-
CID 3070248
1'-(2-Chlorobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260534
1'-(5-Chloro-2-anisoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260550

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride?
The IUPAC name of 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride (CID 90664359) is 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride.
What is the SMILES notation for 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride?
The canonical SMILES for 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride is CN1CCN(Cc2cccc3c(=O)c4ccc(Cl)cc4oc23)CC1.Cl.Cl.Cl.
What is the InChIKey of 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride?
The InChIKey is IUNJSGVQORFLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2.3ClH/c1-21-7-9-22(10-8-21)12-13-3-2-4-16-18(23)15-6-5-14(20)11-17(15)24-19(13)16;;;/h2-6,11H,7-10,12H2,1H3;3*1H.
What are the key properties of 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride?
3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride has a molecular weight of 452.21 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4-methylpiperazin-1-yl)methyl]xanthen-9-one;trihydrochloride is sourced from PubChem (CID 90664359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).