1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one

C28H35N3O3 — CID 58815870

IUPAC1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCC(=O)CC3)c2)C[C@H]1C
InChIInChI=1S/C28H35N3O3/c1-4-13-30-18-21(3)31(19-20(30)2)27(23-8-6-10-26(33)17-23)22-7-5-9-24(16-22)28(34)29-14-11-25(32)12-15-29/h4-10,16-17,20-21,27,33H,1,11-15,18-19H2,2-3H3/t20-,21+,27-/m1/s1
InChIKeyCZZQIXZCFUPEEA-PBDKAQRYSA-N
MW461.61 g/mol
LogP3.87
Rot. Bonds6

About 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one

1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one (PubChem CID 58815870) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one
PubChem CID58815870
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCC(=O)CC3)c2)C[C@H]1C
InChIInChI=1S/C28H35N3O3/c1-4-13-30-18-21(3)31(19-20(30)2)27(23-8-6-10-26(33)17-23)22-7-5-9-24(16-22)28(34)29-14-11-25(32)12-15-29/h4-10,16-17,20-21,27,33H,1,11-15,18-19H2,2-3H3/t20-,21+,27-/m1/s1
InChIKeyCZZQIXZCFUPEEA-PBDKAQRYSA-N
XLogP3.87
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-piperazin-1-ylmethanone
CID 68699366
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
CID 10237363
[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 58815873
methyl 4-[[4-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 12004030
methyl 4-[[4-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 68701545
methyl 4-[[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 89085488
ethyl 3-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]propanoate
CID 89085469
1-[3-[[(2R,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 68700021
ethyl 7-[4-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]heptanoate
CID 89085486
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
CID 56982920
methyl (2S)-1-[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]pyrrolidine-2-carboxylate
CID 89085499
3-[(R)-(4-bromophenyl)-[(2R,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenol
CID 57040521

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one?
The IUPAC name of 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one (CID 58815870) is 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one.
What is the SMILES notation for 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one?
The canonical SMILES for 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCC(=O)CC3)c2)C[C@H]1C.
What is the InChIKey of 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one?
The InChIKey is CZZQIXZCFUPEEA-PBDKAQRYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-4-13-30-18-21(3)31(19-20(30)2)27(23-8-6-10-26(33)17-23)22-7-5-9-24(16-22)28(34)29-14-11-25(32)12-15-29/h4-10,16-17,20-21,27,33H,1,11-15,18-19H2,2-3H3/t20-,21+,27-/m1/s1.
What are the key properties of 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one?
1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one has a molecular weight of 461.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperidin-4-one is sourced from PubChem (CID 58815870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).