1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile

C23H21ClN6O — CID 18342431

IUPAC1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(N3CCC(C#N)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClN6O/c1-26-17-4-5-18-19(12-17)22(27-14-16-3-6-21(31-2)20(24)11-16)28-29-23(18)30-9-7-15(13-25)8-10-30/h3-6,11-12,15H,7-10,14H2,2H3,(H,27,28)
InChIKeyNHIHYQBWSUAKTP-UHFFFAOYSA-N
MW432.92 g/mol
LogP5.19
Rot. Bonds5

About 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile (PubChem CID 18342431) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
PubChem CID18342431
Molecular FormulaC23H21ClN6O
Molecular Weight432.92 g/mol
Exact Mass432.15
IUPAC Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(N3CCC(C#N)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClN6O/c1-26-17-4-5-18-19(12-17)22(27-14-16-3-6-21(31-2)20(24)11-16)28-29-23(18)30-9-7-15(13-25)8-10-30/h3-6,11-12,15H,7-10,14H2,2H3,(H,27,28)
InChIKeyNHIHYQBWSUAKTP-UHFFFAOYSA-N
XLogP5.19
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
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-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
CID 162243259
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
CID 18342503
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-amine
CID 20646856
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine
CID 18342518
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile (CID 18342431) is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile is [C-]#[N+]c1ccc2c(N3CCC(C#N)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile?
The InChIKey is NHIHYQBWSUAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O/c1-26-17-4-5-18-19(12-17)22(27-14-16-3-6-21(31-2)20(24)11-16)28-29-23(18)30-9-7-15(13-25)8-10-30/h3-6,11-12,15H,7-10,14H2,2H3,(H,27,28).
What are the key properties of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile?
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile has a molecular weight of 432.92 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 18342431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).