[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol

C22H22BrN5O — CID 20628149

IUPAC[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc2c(N3CCC(CO)C3)nnc(NCc3ccc(C)c(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O/c1-14-3-4-15(9-20(14)23)11-25-21-19-10-17(24-2)5-6-18(19)22(27-26-21)28-8-7-16(12-28)13-29/h3-6,9-10,16,29H,7-8,11-13H2,1H3,(H,25,26)
InChIKeyUWOVFMHMLYGJRT-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.68
Rot. Bonds5

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

[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol (PubChem CID 20628149) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol
PubChem CID20628149
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC Name[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc2c(N3CCC(CO)C3)nnc(NCc3ccc(C)c(Br)c3)c2c1
InChIInChI=1S/C22H22BrN5O/c1-14-3-4-15(9-20(14)23)11-25-21-19-10-17(24-2)5-6-18(19)22(27-26-21)28-8-7-16(12-28)13-29/h3-6,9-10,16,29H,7-8,11-13H2,1H3,(H,25,26)
InChIKeyUWOVFMHMLYGJRT-UHFFFAOYSA-N
XLogP4.68
TPSA65.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.68
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-bromo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol;hydrochloride
CID 158874888
[(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-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
2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
CID 159620227
[(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
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-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol (CID 20628149) is [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol is [C-]#[N+]c1ccc2c(N3CCC(CO)C3)nnc(NCc3ccc(C)c(Br)c3)c2c1.
What is the InChIKey of [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol?
The InChIKey is UWOVFMHMLYGJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c1-14-3-4-15(9-20(14)23)11-25-21-19-10-17(24-2)5-6-18(19)22(27-26-21)28-8-7-16(12-28)13-29/h3-6,9-10,16,29H,7-8,11-13H2,1H3,(H,25,26).
What are the key properties of [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol?
[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol has a molecular weight of 452.36 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 20628149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).