2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one

C30H31ClN4O2 — CID 158169162

IUPAC2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@@H]2CCN(C(=O)CCc3ccccc3)C2)C1=O
InChIInChI=1S/C30H31ClN4O2/c1-30(25-11-5-9-23(17-25)24-10-6-12-26(31)18-24)28(37)35(29(32)33-30)20-22-15-16-34(19-22)27(36)14-13-21-7-3-2-4-8-21/h2-12,17-18,22H,13-16,19-20H2,1H3,(H2,32,33)/t22-,30?/m1/s1
InChIKeyFXFSEQRBSGCXIA-VWRCBCJMSA-N
MW515.06 g/mol
LogP4.86
Rot. Bonds7

About 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one

2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one (PubChem CID 158169162) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one
PubChem CID158169162
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC Name2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one
SMILESCC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@@H]2CCN(C(=O)CCc3ccccc3)C2)C1=O
InChIInChI=1S/C30H31ClN4O2/c1-30(25-11-5-9-23(17-25)24-10-6-12-26(31)18-24)28(37)35(29(32)33-30)20-22-15-16-34(19-22)27(36)14-13-21-7-3-2-4-8-21/h2-12,17-18,22H,13-16,19-20H2,1H3,(H2,32,33)/t22-,30?/m1/s1
InChIKeyFXFSEQRBSGCXIA-VWRCBCJMSA-N
XLogP4.86
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one
CID 70128104
2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
CID 89247921
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
CID 59262451
(3R)-3-[[2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-4H-imidazol-3-yl]methyl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 89115928
2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea
CID 158068870
2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
CID 89247646
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-benzyl-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-hydroxypropyl)imidazol-4-one
CID 161432350
4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 59387080
1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one
CID 59388176
2-amino-5,5-diphenyl-3-[[1-(2-phenylacetyl)piperidin-3-yl]methyl]imidazol-4-one
CID 58425188
2-amino-5,5-diphenyl-3-[[1-(2-phenylacetyl)piperidin-4-yl]methyl]imidazol-4-one
CID 59262372
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[5-methoxy-2-[(pyridin-2-ylmethylamino)methyl]phenyl]phenyl]-5-methylimidazol-4-one
CID 59387327

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one (CID 158169162) is 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one is CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@@H]2CCN(C(=O)CCc3ccccc3)C2)C1=O.
What is the InChIKey of 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
The InChIKey is FXFSEQRBSGCXIA-VWRCBCJMSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-30(25-11-5-9-23(17-25)24-10-6-12-26(31)18-24)28(37)35(29(32)33-30)20-22-15-16-34(19-22)27(36)14-13-21-7-3-2-4-8-21/h2-12,17-18,22H,13-16,19-20H2,1H3,(H2,32,33)/t22-,30?/m1/s1.
What are the key properties of 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one?
2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one has a molecular weight of 515.06 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 158169162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).