(3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one

C12H20N4O2 — CID 139544034

IUPAC(3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCN[C@H]1CCN(C(=O)C[C@H](O)c2nccn2C)C1
InChIInChI=1S/C12H20N4O2/c1-13-9-3-5-16(8-9)11(18)7-10(17)12-14-4-6-15(12)2/h4,6,9-10,13,17H,3,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZTMDGYDAHMWSHD-UWVGGRQHSA-N
MW252.32 g/mol
LogP-0.34
Rot. Bonds4

About (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one

(3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 139544034) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID139544034
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCN[C@H]1CCN(C(=O)C[C@H](O)c2nccn2C)C1
InChIInChI=1S/C12H20N4O2/c1-13-9-3-5-16(8-9)11(18)7-10(17)12-14-4-6-15(12)2/h4,6,9-10,13,17H,3,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyZTMDGYDAHMWSHD-UWVGGRQHSA-N
XLogP-0.34
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethylimidazol-2-yl)-1-[4-[ethyl(methyl)amino]piperidin-1-yl]-3-hydroxypropan-1-one
CID 122546725
3-imidazol-1-yl-1-[3-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 81469967
1-[4-(diethylamino)piperidin-1-yl]-3-hydroxy-3-(1-propan-2-ylimidazol-2-yl)propan-1-one
CID 163695016
1-[(3R)-3-(dimethylamino)cyclopentyl]-3-hydroxy-3-(1-methylimidazol-2-yl)propan-1-one
CID 155772649
(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124587850
1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea
CID 122560812
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575
3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 91795299
[2-(ethylamino)pyrimidin-5-yl]-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 97122502
3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one
CID 155772650
1-[(3S)-3-(methylamino)pyrrolidin-1-yl]butan-1-one
CID 172646211
3-hydroxy-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 54408346

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one (CID 139544034) is (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one is CN[C@H]1CCN(C(=O)C[C@H](O)c2nccn2C)C1.
What is the InChIKey of (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is ZTMDGYDAHMWSHD-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-13-9-3-5-16(8-9)11(18)7-10(17)12-14-4-6-15(12)2/h4,6,9-10,13,17H,3,5,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one?
(3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 252.32 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 139544034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).