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

C27H34N4O2 — CID 89247646

IUPAC2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-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(C3CCCCC3)C2)C1=O
InChIInChI=1S/C27H34N4O2/c1-27(22-9-5-7-20(15-22)21-8-6-12-24(32)16-21)25(33)31(26(28)29-27)18-19-13-14-30(17-19)23-10-3-2-4-11-23/h5-9,12,15-16,19,23,32H,2-4,10-11,13-14,17-18H2,1H3,(H2,28,29)/t19-,27?/m0/s1
InChIKeyKIAYSANUGJUPGT-JDEXWRGDSA-N
MW446.60 g/mol
LogP4.09
Rot. Bonds5

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

2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one (PubChem CID 89247646) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
PubChem CID89247646
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-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(C3CCCCC3)C2)C1=O
InChIInChI=1S/C27H34N4O2/c1-27(22-9-5-7-20(15-22)21-8-6-12-24(32)16-21)25(33)31(26(28)29-27)18-19-13-14-30(17-19)23-10-3-2-4-11-23/h5-9,12,15-16,19,23,32H,2-4,10-11,13-14,17-18H2,1H3,(H2,28,29)/t19-,27?/m0/s1
InChIKeyKIAYSANUGJUPGT-JDEXWRGDSA-N
XLogP4.09
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.09
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-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
The IUPAC name of 2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one (CID 89247646) is 2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-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(C3CCCCC3)C2)C1=O.
What is the InChIKey of 2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
The InChIKey is KIAYSANUGJUPGT-JDEXWRGDSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-27(22-9-5-7-20(15-22)21-8-6-12-24(32)16-21)25(33)31(26(28)29-27)18-19-13-14-30(17-19)23-10-3-2-4-11-23/h5-9,12,15-16,19,23,32H,2-4,10-11,13-14,17-18H2,1H3,(H2,28,29)/t19-,27?/m0/s1.
What are the key properties of 2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one?
2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one has a molecular weight of 446.60 g/mol, XLogP of 4.09, 5 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-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 89247646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).