5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride

C23H25Cl2N5O2 — CID 142632947

IUPAC5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
SMILESCOc1ccc(Cc2nnc(N3CCC(CO)CC3)c3ccc(C#N)c(N)c23)cc1Cl.Cl
InChIInChI=1S/C23H24ClN5O2.ClH/c1-31-20-5-2-15(10-18(20)24)11-19-21-17(4-3-16(12-25)22(21)26)23(28-27-19)29-8-6-14(13-30)7-9-29;/h2-5,10,14,30H,6-9,11,13,26H2,1H3;1H
InChIKeyHUTXUGYLULOJQM-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.97
Rot. Bonds5

About 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride

5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride (PubChem CID 142632947) has the molecular formula C23H25Cl2N5O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
PubChem CID142632947
Molecular FormulaC23H25Cl2N5O2
Molecular Weight474.39 g/mol
Exact Mass473.14
IUPAC Name5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
SMILESCOc1ccc(Cc2nnc(N3CCC(CO)CC3)c3ccc(C#N)c(N)c23)cc1Cl.Cl
InChIInChI=1S/C23H24ClN5O2.ClH/c1-31-20-5-2-15(10-18(20)24)11-19-21-17(4-3-16(12-25)22(21)26)23(28-27-19)29-8-6-14(13-30)7-9-29;/h2-5,10,14,30H,6-9,11,13,26H2,1H3;1H
InChIKeyHUTXUGYLULOJQM-UHFFFAOYSA-N
XLogP3.97
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride?
The IUPAC name of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride (CID 142632947) is 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride.
What is the SMILES notation for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride?
The canonical SMILES for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride is COc1ccc(Cc2nnc(N3CCC(CO)CC3)c3ccc(C#N)c(N)c23)cc1Cl.Cl.
What is the InChIKey of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride?
The InChIKey is HUTXUGYLULOJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2.ClH/c1-31-20-5-2-15(10-18(20)24)11-19-21-17(4-3-16(12-25)22(21)26)23(28-27-19)29-8-6-14(13-30)7-9-29;/h2-5,10,14,30H,6-9,11,13,26H2,1H3;1H.
What are the key properties of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride?
5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride has a molecular weight of 474.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride is sourced from PubChem (CID 142632947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).