1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride

C22H23ClIN5O2 — CID 162243259

IUPAC1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(OC)c(I)c3)c2c1
InChIInChI=1S/C22H22IN5O2.ClH/c1-24-15-4-5-17-18(12-15)21(25-13-14-3-6-20(30-2)19(23)11-14)26-27-22(17)28-9-7-16(29)8-10-28;/h3-6,11-12,16,29H,7-10,13H2,2H3,(H,25,26);1H
InChIKeyJQYNTSRANXZWRQ-UHFFFAOYSA-N
MW551.82 g/mol
LogP4.79
Rot. Bonds5

About 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride

1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride (PubChem CID 162243259) has the molecular formula C22H23ClIN5O2 and a molecular weight of 551.82 g/mol. Its IUPAC name is 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
PubChem CID162243259
Molecular FormulaC22H23ClIN5O2
Molecular Weight551.82 g/mol
Exact Mass551.06
IUPAC Name1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(OC)c(I)c3)c2c1
InChIInChI=1S/C22H22IN5O2.ClH/c1-24-15-4-5-17-18(12-15)21(25-13-14-3-6-20(30-2)19(23)11-14)26-27-22(17)28-9-7-16(29)8-10-28;/h3-6,11-12,16,29H,7-10,13H2,2H3,(H,25,26);1H
InChIKeyJQYNTSRANXZWRQ-UHFFFAOYSA-N
XLogP4.79
TPSA74.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.82
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
CID 158874888
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
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
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-hydroxypiperidin-1-yl)phthalazine-6-carboxylic acid
CID 10836947
2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
CID 159620227
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
CID 18342503
[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol
CID 20628149

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride?
The IUPAC name of 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride (CID 162243259) is 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride.
What is the SMILES notation for 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride?
The canonical SMILES for 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride is Cl.[C-]#[N+]c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(OC)c(I)c3)c2c1.
What is the InChIKey of 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride?
The InChIKey is JQYNTSRANXZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN5O2.ClH/c1-24-15-4-5-17-18(12-15)21(25-13-14-3-6-20(30-2)19(23)11-14)26-27-22(17)28-9-7-16(29)8-10-28;/h3-6,11-12,16,29H,7-10,13H2,2H3,(H,25,26);1H.
What are the key properties of 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride?
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride has a molecular weight of 551.82 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride is sourced from PubChem (CID 162243259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).