4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C18H26N4O4 — CID 57132487

IUPAC4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CN(CCN)Cc2c(CO)cnc(C)c2O)c1O
InChIInChI=1S/C18H26N4O4/c1-11-17(25)15(13(9-23)5-20-11)7-22(4-3-19)8-16-14(10-24)6-21-12(2)18(16)26/h5-6,23-26H,3-4,7-10,19H2,1-2H3
InChIKeyISYDSJSUYONMIP-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.45
Rot. Bonds8

About 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 57132487) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID57132487
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CN(CCN)Cc2c(CO)cnc(C)c2O)c1O
InChIInChI=1S/C18H26N4O4/c1-11-17(25)15(13(9-23)5-20-11)7-22(4-3-19)8-16-14(10-24)6-21-12(2)18(16)26/h5-6,23-26H,3-4,7-10,19H2,1-2H3
InChIKeyISYDSJSUYONMIP-UHFFFAOYSA-N
XLogP0.45
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 57132487) is 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(CN(CCN)Cc2c(CO)cnc(C)c2O)c1O.
What is the InChIKey of 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is ISYDSJSUYONMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-11-17(25)15(13(9-23)5-20-11)7-22(4-3-19)8-16-14(10-24)6-21-12(2)18(16)26/h5-6,23-26H,3-4,7-10,19H2,1-2H3.
What are the key properties of 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 362.43 g/mol, XLogP of 0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-aminoethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 57132487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).