5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol

C21H27N3O3 — CID 135828813

IUPAC5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol
SMILESCOc1cccc([C@H](C/N=C/c2c(CO)cnc(C)c2O)N2CCCC2)c1
InChIInChI=1S/C21H27N3O3/c1-15-21(26)19(17(14-25)11-23-15)12-22-13-20(24-8-3-4-9-24)16-6-5-7-18(10-16)27-2/h5-7,10-12,20,25-26H,3-4,8-9,13-14H2,1-2H3/b22-12+/t20-/m0/s1
InChIKeyHIWPUHHPLVXRJS-CNSRZQHFSA-N
MW369.47 g/mol
LogP2.85
Rot. Bonds7

About 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol

5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol (PubChem CID 135828813) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol
PubChem CID135828813
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol
SMILESCOc1cccc([C@H](C/N=C/c2c(CO)cnc(C)c2O)N2CCCC2)c1
InChIInChI=1S/C21H27N3O3/c1-15-21(26)19(17(14-25)11-23-15)12-22-13-20(24-8-3-4-9-24)16-6-5-7-18(10-16)27-2/h5-7,10-12,20,25-26H,3-4,8-9,13-14H2,1-2H3/b22-12+/t20-/m0/s1
InChIKeyHIWPUHHPLVXRJS-CNSRZQHFSA-N
XLogP2.85
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828888
5-(hydroxymethyl)-4-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]-2-methylpyridin-3-ol
CID 135828702
1-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]naphthalen-2-ol
CID 135757849
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111030442
(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 136703461
2-methoxy-6-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]phenol
CID 135758285
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
2-ethoxy-6-[[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]iminomethyl]phenol
CID 135597885
[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135828857
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-prop-2-enylguanidine
CID 110913763
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol (CID 135828813) is 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol is COc1cccc([C@H](C/N=C/c2c(CO)cnc(C)c2O)N2CCCC2)c1.
What is the InChIKey of 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol?
The InChIKey is HIWPUHHPLVXRJS-CNSRZQHFSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-21(26)19(17(14-25)11-23-15)12-22-13-20(24-8-3-4-9-24)16-6-5-7-18(10-16)27-2/h5-7,10-12,20,25-26H,3-4,8-9,13-14H2,1-2H3/b22-12+/t20-/m0/s1.
What are the key properties of 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol?
5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol has a molecular weight of 369.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]iminomethyl]-2-methylpyridin-3-ol is sourced from PubChem (CID 135828813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).