N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride

C25H24Cl2N4O2S — CID 158614031

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
SMILESC.Cl.[C-]#[N+]c1ccc2c(-c3ccc(S(C)=O)cc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C24H19ClN4O2S.CH4.ClH/c1-26-17-7-10-19-20(13-17)24(27-14-15-4-11-22(31-2)21(25)12-15)29-28-23(19)16-5-8-18(9-6-16)32(3)30;;/h4-13H,14H2,2-3H3,(H,27,29);1H4;1H
InChIKeyFOAXQIBKMSXXSY-UHFFFAOYSA-N
MW515.47 g/mol
LogP6.92
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride (PubChem CID 158614031) has the molecular formula C25H24Cl2N4O2S and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
PubChem CID158614031
Molecular FormulaC25H24Cl2N4O2S
Molecular Weight515.47 g/mol
Exact Mass514.10
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
SMILESC.Cl.[C-]#[N+]c1ccc2c(-c3ccc(S(C)=O)cc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C24H19ClN4O2S.CH4.ClH/c1-26-17-7-10-19-20(13-17)24(27-14-15-4-11-22(31-2)21(25)12-15)29-28-23(19)16-5-8-18(9-6-16)32(3)30;;/h4-13H,14H2,2-3H3,(H,27,29);1H4;1H
InChIKeyFOAXQIBKMSXXSY-UHFFFAOYSA-N
XLogP6.92
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methoxyphenyl)phthalazin-1-amine;hydrochloride
CID 157476890
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
CID 161319791
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde
CID 18342477
4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
CID 18342473
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
CID 20646836
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine;methane;dihydrochloride
CID 159644860
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine
CID 18342518

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride (CID 158614031) is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride is C.Cl.[C-]#[N+]c1ccc2c(-c3ccc(S(C)=O)cc3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride?
The InChIKey is FOAXQIBKMSXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2S.CH4.ClH/c1-26-17-7-10-19-20(13-17)24(27-14-15-4-11-22(31-2)21(25)12-15)29-28-23(19)16-5-8-18(9-6-16)32(3)30;;/h4-13H,14H2,2-3H3,(H,27,29);1H4;1H.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride?
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride has a molecular weight of 515.47 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride is sourced from PubChem (CID 158614031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).