2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

C34H33N5O3 — CID 59262373

IUPAC2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C(=O)N1CC1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C34H33N5O3/c35-33-37-34(28-11-3-1-4-12-28,29-13-7-9-26(21-29)27-10-8-18-36-22-27)32(41)39(33)23-25-16-19-38(20-17-25)31(40)24-42-30-14-5-2-6-15-30/h1-15,18,21-22,25H,16-17,19-20,23-24H2,(H2,35,37)
InChIKeyIRVDTILXFZLWAN-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.47
Rot. Bonds8

About 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one

2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (PubChem CID 59262373) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
PubChem CID59262373
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC Name2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C(=O)N1CC1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C34H33N5O3/c35-33-37-34(28-11-3-1-4-12-28,29-13-7-9-26(21-29)27-10-8-18-36-22-27)32(41)39(33)23-25-16-19-38(20-17-25)31(40)24-42-30-14-5-2-6-15-30/h1-15,18,21-22,25H,16-17,19-20,23-24H2,(H2,35,37)
InChIKeyIRVDTILXFZLWAN-UHFFFAOYSA-N
XLogP4.47
TPSA101.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one (CID 59262373) is 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is NC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C(=O)N1CC1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
The InChIKey is IRVDTILXFZLWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3/c35-33-37-34(28-11-3-1-4-12-28,29-13-7-9-26(21-29)27-10-8-18-36-22-27)32(41)39(33)23-25-16-19-38(20-17-25)31(40)24-42-30-14-5-2-6-15-30/h1-15,18,21-22,25H,16-17,19-20,23-24H2,(H2,35,37).
What are the key properties of 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one?
2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one has a molecular weight of 559.67 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one is sourced from PubChem (CID 59262373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).