(3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one

C12H25N3O3 — CID 68946949

IUPAC(3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(C(=O)C[C@H](O)C[C@H](O)CCN)CC1
InChIInChI=1S/C12H25N3O3/c1-14-4-6-15(7-5-14)12(18)9-11(17)8-10(16)2-3-13/h10-11,16-17H,2-9,13H2,1H3/t10-,11-/m1/s1
InChIKeyNOAHTVDVBVDAGJ-GHMZBOCLSA-N
MW259.35 g/mol
LogP-1.39
Rot. Bonds6

About (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one

(3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one (PubChem CID 68946949) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one.

Molecular Properties

Compound Name(3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one
PubChem CID68946949
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name(3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(C(=O)C[C@H](O)C[C@H](O)CCN)CC1
InChIInChI=1S/C12H25N3O3/c1-14-4-6-15(7-5-14)12(18)9-11(17)8-10(16)2-3-13/h10-11,16-17H,2-9,13H2,1H3/t10-,11-/m1/s1
InChIKeyNOAHTVDVBVDAGJ-GHMZBOCLSA-N
XLogP-1.39
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one?
The IUPAC name of (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one (CID 68946949) is (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one.
What is the SMILES notation for (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one?
The canonical SMILES for (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one is CN1CCN(C(=O)C[C@H](O)C[C@H](O)CCN)CC1.
What is the InChIKey of (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one?
The InChIKey is NOAHTVDVBVDAGJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-14-4-6-15(7-5-14)12(18)9-11(17)8-10(16)2-3-13/h10-11,16-17H,2-9,13H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one?
(3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one has a molecular weight of 259.35 g/mol, XLogP of -1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-amino-3,5-dihydroxy-1-(4-methylpiperazin-1-yl)heptan-1-one is sourced from PubChem (CID 68946949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).