2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride

C25H27Cl2N5O2 — CID 159620227

IUPAC2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(N3CCC(C(C)C(=O)O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C25H26ClN5O2.ClH/c1-15-4-5-17(12-22(15)26)14-28-23-21-13-19(27-3)6-7-20(21)24(30-29-23)31-10-8-18(9-11-31)16(2)25(32)33;/h4-7,12-13,16,18H,8-11,14H2,1-2H3,(H,28,29)(H,32,33);1H
InChIKeyUAXIAMHFLFOFOU-UHFFFAOYSA-N
MW500.43 g/mol
LogP6.11
Rot. Bonds6

About 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride

2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride (PubChem CID 159620227) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
PubChem CID159620227
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC Name2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(N3CCC(C(C)C(=O)O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C25H26ClN5O2.ClH/c1-15-4-5-17(12-22(15)26)14-28-23-21-13-19(27-3)6-7-20(21)24(30-29-23)31-10-8-18(9-11-31)16(2)25(32)33;/h4-7,12-13,16,18H,8-11,14H2,1-2H3,(H,28,29)(H,32,33);1H
InChIKeyUAXIAMHFLFOFOU-UHFFFAOYSA-N
XLogP6.11
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439
[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59072043
N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine
CID 20628234
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride
CID 158015426
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol
CID 20628149
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-(methyliminomethyl)phthalazin-1-yl]piperidin-4-ol
CID 20628168
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride?
The IUPAC name of 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride (CID 159620227) is 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride?
The canonical SMILES for 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride is Cl.[C-]#[N+]c1ccc2c(N3CCC(C(C)C(=O)O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1.
What is the InChIKey of 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride?
The InChIKey is UAXIAMHFLFOFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2.ClH/c1-15-4-5-17(12-22(15)26)14-28-23-21-13-19(27-3)6-7-20(21)24(30-29-23)31-10-8-18(9-11-31)16(2)25(32)33;/h4-7,12-13,16,18H,8-11,14H2,1-2H3,(H,28,29)(H,32,33);1H.
What are the key properties of 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride?
2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride has a molecular weight of 500.43 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 159620227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).