methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate

C27H31N5O6 — CID 58946133

IUPACmethyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate
SMILESCOCC(=O)Nc1cccc(C2(C3CCN(C(=O)c4ccc(C(=O)OC)cc4)CC3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C27H31N5O6/c1-31-25(36)27(30-26(31)28,20-5-4-6-21(15-20)29-22(33)16-37-2)19-11-13-32(14-12-19)23(34)17-7-9-18(10-8-17)24(35)38-3/h4-10,15,19H,11-14,16H2,1-3H3,(H2,28,30)(H,29,33)
InChIKeyXKJIPDQFOZPAIO-UHFFFAOYSA-N
MW521.57 g/mol
LogP1.59
Rot. Bonds7

About methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate

methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate (PubChem CID 58946133) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate
PubChem CID58946133
Molecular FormulaC27H31N5O6
Molecular Weight521.57 g/mol
Exact Mass521.23
IUPAC Namemethyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate
SMILESCOCC(=O)Nc1cccc(C2(C3CCN(C(=O)c4ccc(C(=O)OC)cc4)CC3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C27H31N5O6/c1-31-25(36)27(30-26(31)28,20-5-4-6-21(15-20)29-22(33)16-37-2)19-11-13-32(14-12-19)23(34)17-7-9-18(10-8-17)24(35)38-3/h4-10,15,19H,11-14,16H2,1-3H3,(H2,28,30)(H,29,33)
InChIKeyXKJIPDQFOZPAIO-UHFFFAOYSA-N
XLogP1.59
TPSA143.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

2-amino-5-(1-benzoylpiperidin-4-yl)-5-(3-bromophenyl)-3-methylimidazol-4-one
CID 58946127
N-[3-(2-amino-1-methyl-5-oxo-4H-imidazol-4-yl)phenyl]-2-methoxyacetamide
CID 141178379
(5R)-2-amino-5-cyclopropyl-5-[3-[3-(hydroxymethyl)phenyl]phenyl]-3-methylimidazol-4-one
CID 59387276
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
methyl 4-[4-(dimethylamino)piperidine-1-carbonyl]benzoate
CID 60579417
(3R)-N-[3-[(2-methoxyacetyl)amino]phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95167995
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
ethyl 4-[4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoyl]piperazine-1-carboxylate
CID 35508706
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
N-[3-[(4R)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzamide
CID 66644173
N-[3-[[(4S)-2-amino-4-(cyclohexylmethyl)-1-methyl-5-oxoimidazol-4-yl]methoxy]phenyl]acetamide
CID 118911609

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate (CID 58946133) is methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate is COCC(=O)Nc1cccc(C2(C3CCN(C(=O)c4ccc(C(=O)OC)cc4)CC3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is XKJIPDQFOZPAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-31-25(36)27(30-26(31)28,20-5-4-6-21(15-20)29-22(33)16-37-2)19-11-13-32(14-12-19)23(34)17-7-9-18(10-8-17)24(35)38-3/h4-10,15,19H,11-14,16H2,1-3H3,(H2,28,30)(H,29,33).
What are the key properties of methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 521.57 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-amino-4-[3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-5-oxoimidazol-4-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 58946133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).