(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one

C25H42N4O2 — CID 118720053

IUPAC(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)CC3CCCC3)C2)N=C1N
InChIInChI=1S/C25H42N4O2/c1-28-23(31)25(27-24(28)26,14-13-19-8-3-2-4-9-19)17-21-12-7-15-29(18-21)22(30)16-20-10-5-6-11-20/h19-21H,2-18H2,1H3,(H2,26,27)/t21-,25+/m0/s1
InChIKeyUUQZJEIUVHUPML-SQJMNOBHSA-N
MW430.64 g/mol
LogP4.08
Rot. Bonds7

About (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one

(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one (PubChem CID 118720053) has the molecular formula C25H42N4O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one
PubChem CID118720053
Molecular FormulaC25H42N4O2
Molecular Weight430.64 g/mol
Exact Mass430.33
IUPAC Name(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one
SMILESCN1C(=O)[C@@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)CC3CCCC3)C2)N=C1N
InChIInChI=1S/C25H42N4O2/c1-28-23(31)25(27-24(28)26,14-13-19-8-3-2-4-9-19)17-21-12-7-15-29(18-21)22(30)16-20-10-5-6-11-20/h19-21H,2-18H2,1H3,(H2,26,27)/t21-,25+/m0/s1
InChIKeyUUQZJEIUVHUPML-SQJMNOBHSA-N
XLogP4.08
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one (CID 118720053) is (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)CC3CCCC3)C2)N=C1N.
What is the InChIKey of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one?
The InChIKey is UUQZJEIUVHUPML-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H42N4O2/c1-28-23(31)25(27-24(28)26,14-13-19-8-3-2-4-9-19)17-21-12-7-15-29(18-21)22(30)16-20-10-5-6-11-20/h19-21H,2-18H2,1H3,(H2,26,27)/t21-,25+/m0/s1.
What are the key properties of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one has a molecular weight of 430.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]methyl]-3-methylimidazol-4-one is sourced from PubChem (CID 118720053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).