5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol

C19H20N2O4 — CID 135828772

IUPAC5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/c2ccc3c(c2)OC2(CCCC2)O3)c1O
InChIInChI=1S/C19H20N2O4/c1-12-18(23)15(13(11-22)9-20-12)10-21-14-4-5-16-17(8-14)25-19(24-16)6-2-3-7-19/h4-5,8-10,22-23H,2-3,6-7,11H2,1H3/b21-10+
InChIKeyOJDXFWSTYZUSSC-UFFVCSGVSA-N
MW340.38 g/mol
LogP3.38
Rot. Bonds3

About 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol

5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol (PubChem CID 135828772) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol
PubChem CID135828772
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/c2ccc3c(c2)OC2(CCCC2)O3)c1O
InChIInChI=1S/C19H20N2O4/c1-12-18(23)15(13(11-22)9-20-12)10-21-14-4-5-16-17(8-14)25-19(24-16)6-2-3-7-19/h4-5,8-10,22-23H,2-3,6-7,11H2,1H3/b21-10+
InChIKeyOJDXFWSTYZUSSC-UFFVCSGVSA-N
XLogP3.38
TPSA84.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.38
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

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135855273
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
4-[(4-bromo-2-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828774
5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 135828600
5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)phenol
CID 135598162
5-(hydroxymethyl)-2-methyl-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]pyridin-3-ol
CID 135828932
4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828678
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 135828634
5-(hydroxymethyl)-2-methyl-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)iminomethyl]pyridin-3-ol
CID 135829002
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol (CID 135828772) is 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol is Cc1ncc(CO)c(/C=N/c2ccc3c(c2)OC2(CCCC2)O3)c1O.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol?
The InChIKey is OJDXFWSTYZUSSC-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-18(23)15(13(11-22)9-20-12)10-21-14-4-5-16-17(8-14)25-19(24-16)6-2-3-7-19/h4-5,8-10,22-23H,2-3,6-7,11H2,1H3/b21-10+.
What are the key properties of 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol?
5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol has a molecular weight of 340.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yliminomethyl)pyridin-3-ol is sourced from PubChem (CID 135828772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).