[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride

C22H23BrClN5O2 — CID 158874888

IUPAC[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(N3CCC(CO)C3)nnc(NCc3ccc(OC)c(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O2.ClH/c1-24-16-4-5-17-18(10-16)21(25-11-14-3-6-20(30-2)19(23)9-14)26-27-22(17)28-8-7-15(12-28)13-29;/h3-6,9-10,15,29H,7-8,11-13H2,2H3,(H,25,26);1H
InChIKeyKDHSVLAOXPCJPV-UHFFFAOYSA-N
MW504.82 g/mol
LogP4.80
Rot. Bonds6

About [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride

[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride (PubChem CID 158874888) has the molecular formula C22H23BrClN5O2 and a molecular weight of 504.82 g/mol. Its IUPAC name is [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
PubChem CID158874888
Molecular FormulaC22H23BrClN5O2
Molecular Weight504.82 g/mol
Exact Mass503.07
IUPAC Name[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
SMILESCl.[C-]#[N+]c1ccc2c(N3CCC(CO)C3)nnc(NCc3ccc(OC)c(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O2.ClH/c1-24-16-4-5-17-18(10-16)21(25-11-14-3-6-20(30-2)19(23)9-14)26-27-22(17)28-8-7-15(12-28)13-29;/h3-6,9-10,15,29H,7-8,11-13H2,2H3,(H,25,26);1H
InChIKeyKDHSVLAOXPCJPV-UHFFFAOYSA-N
XLogP4.80
TPSA74.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.82
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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]piperidin-4-yl]methanol
CID 18342428
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
CID 162243259
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59072043
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
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439
2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
CID 159620227
4-[(3-bromo-4-methoxyphenyl)methylamino]-1-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)phthalazine-6-carbonitrile;hydrochloride
CID 22744555

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride?
The IUPAC name of [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride (CID 158874888) is [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride.
What is the SMILES notation for [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride?
The canonical SMILES for [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride is Cl.[C-]#[N+]c1ccc2c(N3CCC(CO)C3)nnc(NCc3ccc(OC)c(Br)c3)c2c1.
What is the InChIKey of [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride?
The InChIKey is KDHSVLAOXPCJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2.ClH/c1-24-16-4-5-17-18(10-16)21(25-11-14-3-6-20(30-2)19(23)9-14)26-27-22(17)28-8-7-15(12-28)13-29;/h3-6,9-10,15,29H,7-8,11-13H2,2H3,(H,25,26);1H.
What are the key properties of [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride?
[1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride has a molecular weight of 504.82 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride is sourced from PubChem (CID 158874888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).