methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride

C22H34ClN3O3 — CID 67579043

IUPACmethyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride
SMILESCOC(=O)CC[C@]1(C)NC(=O)N(CCC2CCNCC2)[C@@]1(C)c1ccccc1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-21(13-9-19(26)28-3)22(2,18-7-5-4-6-8-18)25(20(27)24-21)16-12-17-10-14-23-15-11-17;/h4-8,17,23H,9-16H2,1-3H3,(H,24,27);1H/t21-,22-;/m0./s1
InChIKeyFRQSITXERYMHRX-VROPFNGYSA-N
MW423.99 g/mol
LogP3.45
Rot. Bonds7

About methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride

methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride (PubChem CID 67579043) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride
PubChem CID67579043
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC Namemethyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride
SMILESCOC(=O)CC[C@]1(C)NC(=O)N(CCC2CCNCC2)[C@@]1(C)c1ccccc1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-21(13-9-19(26)28-3)22(2,18-7-5-4-6-8-18)25(20(27)24-21)16-12-17-10-14-23-15-11-17;/h4-8,17,23H,9-16H2,1-3H3,(H,24,27);1H/t21-,22-;/m0./s1
InChIKeyFRQSITXERYMHRX-VROPFNGYSA-N
XLogP3.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride (CID 67579043) is methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride is COC(=O)CC[C@]1(C)NC(=O)N(CCC2CCNCC2)[C@@]1(C)c1ccccc1.Cl.
What is the InChIKey of methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride?
The InChIKey is FRQSITXERYMHRX-VROPFNGYSA-N. The full InChI is InChI=1S/C22H33N3O3.ClH/c1-21(13-9-19(26)28-3)22(2,18-7-5-4-6-8-18)25(20(27)24-21)16-12-17-10-14-23-15-11-17;/h4-8,17,23H,9-16H2,1-3H3,(H,24,27);1H/t21-,22-;/m0./s1.
What are the key properties of methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride?
methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S,5S)-4,5-dimethyl-2-oxo-5-phenyl-1-(2-piperidin-4-ylethyl)imidazolidin-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 67579043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).