3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine

C18H24N4O — CID 97470219

IUPAC3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
SMILESC=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H24N4O/c1-3-11-23-17-6-9-22(14-18-20-8-10-21(18)2)16(17)12-15-5-4-7-19-13-15/h3-5,7-8,10,13,16-17H,1,6,9,11-12,14H2,2H3/t16-,17+/m0/s1
InChIKeyFLQCKWUENVOADQ-DLBZAZTESA-N
MW312.42 g/mol
LogP2.20
Rot. Bonds7

About 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine

3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine (PubChem CID 97470219) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
PubChem CID97470219
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
SMILESC=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cccnc1
InChIInChI=1S/C18H24N4O/c1-3-11-23-17-6-9-22(14-18-20-8-10-21(18)2)16(17)12-15-5-4-7-19-13-15/h3-5,7-8,10,13,16-17H,1,6,9,11-12,14H2,2H3/t16-,17+/m0/s1
InChIKeyFLQCKWUENVOADQ-DLBZAZTESA-N
XLogP2.20
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 124815463
3-[[(2S,3R)-3-methoxy-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022710
2-[[(2R,3R)-2-benzyl-3-(2-methoxyethoxy)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 124816993
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 97470374
3-[[(2S,3S)-1-(oxan-4-yl)-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine
CID 97470609
(6-methyl-3-pyridinyl)-[(2S,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391894
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 97470708
3-[[(2R,3R)-3-methoxy-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 124817739
3-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]pyridine
CID 97384213
(2,5-dimethylfuran-3-yl)-[(2R,3R)-3-prop-2-enoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 124809911
(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(pyridin-3-yloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461216
3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile
CID 97470310

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
The IUPAC name of 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine (CID 97470219) is 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine.
What is the SMILES notation for 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
The canonical SMILES for 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine is C=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cccnc1.
What is the InChIKey of 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
The InChIKey is FLQCKWUENVOADQ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24N4O/c1-3-11-23-17-6-9-22(14-18-20-8-10-21(18)2)16(17)12-15-5-4-7-19-13-15/h3-5,7-8,10,13,16-17H,1,6,9,11-12,14H2,2H3/t16-,17+/m0/s1.
What are the key properties of 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine?
3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine has a molecular weight of 312.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enoxypyrrolidin-2-yl]methyl]pyridine is sourced from PubChem (CID 97470219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).