1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one

C27H23ClN6O2 — CID 59872576

IUPAC1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1
InChIInChI=1S/C27H23ClN6O2/c1-29-25-8-7-20(12-26(25)36-24-6-3-9-30-15-24)16-33-19-31-14-23(33)17-32-10-11-34(27(35)18-32)22-5-2-4-21(28)13-22/h2-9,12-15,19H,10-11,16-18H2
InChIKeyIEHYXGYIPZXMRB-UHFFFAOYSA-N
MW498.97 g/mol
LogP5.17
Rot. Bonds7

About 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one

1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one (PubChem CID 59872576) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
PubChem CID59872576
Molecular FormulaC27H23ClN6O2
Molecular Weight498.97 g/mol
Exact Mass498.16
IUPAC Name1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
SMILES[C-]#[N+]c1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1
InChIInChI=1S/C27H23ClN6O2/c1-29-25-8-7-20(12-26(25)36-24-6-3-9-30-15-24)16-33-19-31-14-23(33)17-32-10-11-34(27(35)18-32)22-5-2-4-21(28)13-22/h2-9,12-15,19H,10-11,16-18H2
InChIKeyIEHYXGYIPZXMRB-UHFFFAOYSA-N
XLogP5.17
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride
CID 70122052
2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10280112
2-(4-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10143267
1-(3-chlorophenyl)-4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 118908260
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride
CID 22464361
1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride
CID 142032322
4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
CID 18690679
4-[[5-[2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 70154724
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904
4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride
CID 70155214
8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane-1,3-dione
CID 59929897
8-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3-methylphenyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 59929896

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one (CID 59872576) is 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one is [C-]#[N+]c1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
The InChIKey is IEHYXGYIPZXMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-29-25-8-7-20(12-26(25)36-24-6-3-9-30-15-24)16-33-19-31-14-23(33)17-32-10-11-34(27(35)18-32)22-5-2-4-21(28)13-22/h2-9,12-15,19H,10-11,16-18H2.
What are the key properties of 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one?
1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one has a molecular weight of 498.97 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 59872576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).