2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone

C20H35N3O3 — CID 124881787

IUPAC2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(C(=O)C[C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C20H35N3O3/c1-16-6-4-5-9-23(16)20(26)15-21-10-12-22(13-11-21)19(25)14-17-7-2-3-8-18(17)24/h16-18,24H,2-15H2,1H3/t16-,17-,18+/m0/s1
InChIKeyAFXLTDYXZXTBNY-OKZBNKHCSA-N
MW365.52 g/mol
LogP1.47
Rot. Bonds4

About 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone

2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone (PubChem CID 124881787) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
PubChem CID124881787
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)CN1CCN(C(=O)C[C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C20H35N3O3/c1-16-6-4-5-9-23(16)20(26)15-21-10-12-22(13-11-21)19(25)14-17-7-2-3-8-18(17)24/h16-18,24H,2-15H2,1H3/t16-,17-,18+/m0/s1
InChIKeyAFXLTDYXZXTBNY-OKZBNKHCSA-N
XLogP1.47
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 79410340
2-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 119851376
2-(2-methoxyethylamino)-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119851436
2-[4-(2-chloroprop-2-enyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 134001219
7-amino-1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]heptan-1-one;dihydrochloride
CID 119851377
ethyl 2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetate
CID 134055468
1-(2-methylpiperidin-1-yl)-2-[4-(piperidine-2-carbonyl)piperazin-1-yl]ethanone
CID 119851394
2-(4-aminopiperidin-1-yl)-1-(2-methylazepan-1-yl)ethanone
CID 79328192
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55608937
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
2-[4-(2-indol-1-ylacetyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 87040579
N-tert-butyl-2-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30641335

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone (CID 124881787) is 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)C[C@@H]2CCCC[C@H]2O)CC1.
What is the InChIKey of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone?
The InChIKey is AFXLTDYXZXTBNY-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-16-6-4-5-9-23(16)20(26)15-21-10-12-22(13-11-21)19(25)14-17-7-2-3-8-18(17)24/h16-18,24H,2-15H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone?
2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone has a molecular weight of 365.52 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-hydroxycyclohexyl]-1-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 124881787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).