(4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one

C22H28N4O3 — CID 92582921

IUPAC(4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one
SMILESCn1ccnc1[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2CC(=O)OC2(C)C)CC1
InChIInChI=1S/C22H28N4O3/c1-22(2)17(15-18(27)29-22)21(28)26-13-11-25(12-14-26)19(16-7-5-4-6-8-16)20-23-9-10-24(20)3/h4-10,17,19H,11-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyZBRWEDXRFOXOLP-PKOBYXMFSA-N
MW396.49 g/mol
LogP2.00
Rot. Bonds4

About (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one

(4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one (PubChem CID 92582921) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one
PubChem CID92582921
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one
SMILESCn1ccnc1[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2CC(=O)OC2(C)C)CC1
InChIInChI=1S/C22H28N4O3/c1-22(2)17(15-18(27)29-22)21(28)26-13-11-25(12-14-26)19(16-7-5-4-6-8-16)20-23-9-10-24(20)3/h4-10,17,19H,11-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyZBRWEDXRFOXOLP-PKOBYXMFSA-N
XLogP2.00
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-4-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 46972610
1-methyl-4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazine
CID 12063609
2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
1-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-3-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 124816048
[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 92579221
(5-methyl-1-benzofuran-2-yl)-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]methanone
CID 46972171
(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551289
2-(2-fluorophenoxy)-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957886
1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 46970334
(2S)-3-(2-ethylimidazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92589472
(2S)-2-(3-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551286
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92564932

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one?
The IUPAC name of (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one (CID 92582921) is (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one.
What is the SMILES notation for (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one?
The canonical SMILES for (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one is Cn1ccnc1[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2CC(=O)OC2(C)C)CC1.
What is the InChIKey of (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one?
The InChIKey is ZBRWEDXRFOXOLP-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2)17(15-18(27)29-22)21(28)26-13-11-25(12-14-26)19(16-7-5-4-6-8-16)20-23-9-10-24(20)3/h4-10,17,19H,11-15H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one?
(4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one has a molecular weight of 396.49 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-[4-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperazine-1-carbonyl]oxolan-2-one is sourced from PubChem (CID 92582921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).