(3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide

C12H23N3O4 — CID 68946947

IUPAC(3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide
SMILESCN1CCN(C(=O)C[C@H](O)C[C@@H](O)CC(N)=O)CC1
InChIInChI=1S/C12H23N3O4/c1-14-2-4-15(5-3-14)12(19)8-10(17)6-9(16)7-11(13)18/h9-10,16-17H,2-8H2,1H3,(H2,13,18)/t9-,10-/m1/s1
InChIKeyALRHMAHPDJRSPO-NXEZZACHSA-N
MW273.33 g/mol
LogP-1.86
Rot. Bonds6

About (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide

(3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide (PubChem CID 68946947) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide.

Molecular Properties

Compound Name(3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide
PubChem CID68946947
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide
SMILESCN1CCN(C(=O)C[C@H](O)C[C@@H](O)CC(N)=O)CC1
InChIInChI=1S/C12H23N3O4/c1-14-2-4-15(5-3-14)12(19)8-10(17)6-9(16)7-11(13)18/h9-10,16-17H,2-8H2,1H3,(H2,13,18)/t9-,10-/m1/s1
InChIKeyALRHMAHPDJRSPO-NXEZZACHSA-N
XLogP-1.86
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one
CID 68946949
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 127518835
(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
CID 7333621
(3S,4R)-3-hydroxy-6-(4-hydroxypiperidin-1-yl)-4-methyl-6-oxohexanamide
CID 90230566
ethane;3-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]piperazin-1-yl]butan-1-one
CID 178000239
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
(3R,5R)-3,5-dihydroxy-N',N'-dimethylheptanediamide
CID 87632154
4-(ethylamino)-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 156836447
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 103895763
2-bromo-1-(4-methylpiperazin-1-yl)ethanone;chloromethane
CID 161165311
2-[methanidyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 123763074

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide?
The IUPAC name of (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide (CID 68946947) is (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide.
What is the SMILES notation for (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide?
The canonical SMILES for (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide is CN1CCN(C(=O)C[C@H](O)C[C@@H](O)CC(N)=O)CC1.
What is the InChIKey of (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide?
The InChIKey is ALRHMAHPDJRSPO-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-14-2-4-15(5-3-14)12(19)8-10(17)6-9(16)7-11(13)18/h9-10,16-17H,2-8H2,1H3,(H2,13,18)/t9-,10-/m1/s1.
What are the key properties of (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide?
(3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide has a molecular weight of 273.33 g/mol, XLogP of -1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dihydroxy-7-(4-methylpiperazin-1-yl)-7-oxoheptanamide is sourced from PubChem (CID 68946947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).