2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one

C28H30N4O2 — CID 89247921

IUPAC2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
SMILESCC1(c2cccc(-c3cccc(O)c3)c2)N=C(N)N(C[C@H]2CCN(Cc3ccccc3)C2)C1=O
InChIInChI=1S/C28H30N4O2/c1-28(24-11-5-9-22(15-24)23-10-6-12-25(33)16-23)26(34)32(27(29)30-28)19-21-13-14-31(18-21)17-20-7-3-2-4-8-20/h2-12,15-16,21,33H,13-14,17-19H2,1H3,(H2,29,30)/t21-,28?/m0/s1
InChIKeyXHYDPCOJKKJILH-QDLLFRBVSA-N
MW454.57 g/mol
LogP3.95
Rot. Bonds6

About 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one

2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one (PubChem CID 89247921) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
PubChem CID89247921
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
SMILESCC1(c2cccc(-c3cccc(O)c3)c2)N=C(N)N(C[C@H]2CCN(Cc3ccccc3)C2)C1=O
InChIInChI=1S/C28H30N4O2/c1-28(24-11-5-9-22(15-24)23-10-6-12-25(33)16-23)26(34)32(27(29)30-28)19-21-13-14-31(18-21)17-20-7-3-2-4-8-20/h2-12,15-16,21,33H,13-14,17-19H2,1H3,(H2,29,30)/t21-,28?/m0/s1
InChIKeyXHYDPCOJKKJILH-QDLLFRBVSA-N
XLogP3.95
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
The IUPAC name of 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one (CID 89247921) is 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one is CC1(c2cccc(-c3cccc(O)c3)c2)N=C(N)N(C[C@H]2CCN(Cc3ccccc3)C2)C1=O.
What is the InChIKey of 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
The InChIKey is XHYDPCOJKKJILH-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-28(24-11-5-9-22(15-24)23-10-6-12-25(33)16-23)26(34)32(27(29)30-28)19-21-13-14-31(18-21)17-20-7-3-2-4-8-20/h2-12,15-16,21,33H,13-14,17-19H2,1H3,(H2,29,30)/t21-,28?/m0/s1.
What are the key properties of 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one has a molecular weight of 454.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 89247921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).