(3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide

C12H21N3O2 — CID 122597956

IUPAC(3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide
SMILESC[C@H](CCCc1nccn1C)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H21N3O2/c1-9(10(16)8-11(13)17)4-3-5-12-14-6-7-15(12)2/h6-7,9-10,16H,3-5,8H2,1-2H3,(H2,13,17)/t9-,10+/m1/s1
InChIKeyMOQYMMNYXZVRQX-ZJUUUORDSA-N
MW239.32 g/mol
LogP0.62
Rot. Bonds7

About (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide

(3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide (PubChem CID 122597956) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide
PubChem CID122597956
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide
SMILESC[C@H](CCCc1nccn1C)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H21N3O2/c1-9(10(16)8-11(13)17)4-3-5-12-14-6-7-15(12)2/h6-7,9-10,16H,3-5,8H2,1-2H3,(H2,13,17)/t9-,10+/m1/s1
InChIKeyMOQYMMNYXZVRQX-ZJUUUORDSA-N
XLogP0.62
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide?
The IUPAC name of (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide (CID 122597956) is (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide?
The canonical SMILES for (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide is C[C@H](CCCc1nccn1C)[C@@H](O)CC(N)=O.
What is the InChIKey of (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide?
The InChIKey is MOQYMMNYXZVRQX-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(10(16)8-11(13)17)4-3-5-12-14-6-7-15(12)2/h6-7,9-10,16H,3-5,8H2,1-2H3,(H2,13,17)/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide?
(3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide has a molecular weight of 239.32 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-methyl-7-(1-methylimidazol-2-yl)heptanamide is sourced from PubChem (CID 122597956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).