4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile

C33H32N4O6 — CID 159429051

IUPAC4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
SMILESCc1ncc(COc2ccc(C#N)cc2)c(CO)c1O.Cc1ncc(COc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H18N2O3.C15H14N2O3/c1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;1-10-15(19)14(8-18)12(7-17-10)9-20-13-4-2-11(6-16)3-5-13/h4-7,9H,10-11H2,1-3H3;2-5,7,18-19H,8-9H2,1H3
InChIKeyLQTCFSRDBHTGCZ-UHFFFAOYSA-N
MW580.64 g/mol
LogP5.52
Rot. Bonds7

About 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile

4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile (PubChem CID 159429051) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
PubChem CID159429051
Molecular FormulaC33H32N4O6
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Name4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
SMILESCc1ncc(COc2ccc(C#N)cc2)c(CO)c1O.Cc1ncc(COc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H18N2O3.C15H14N2O3/c1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;1-10-15(19)14(8-18)12(7-17-10)9-20-13-4-2-11(6-16)3-5-13/h4-7,9H,10-11H2,1-3H3;2-5,7,18-19H,8-9H2,1H3
InChIKeyLQTCFSRDBHTGCZ-UHFFFAOYSA-N
XLogP5.52
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
The IUPAC name of 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile (CID 159429051) is 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile is Cc1ncc(COc2ccc(C#N)cc2)c(CO)c1O.Cc1ncc(COc2ccc(C#N)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
The InChIKey is LQTCFSRDBHTGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3.C15H14N2O3/c1-12-17-16(11-22-18(2,3)23-17)14(9-20-12)10-21-15-6-4-13(8-19)5-7-15;1-10-15(19)14(8-18)12(7-17-10)9-20-13-4-2-11(6-16)3-5-13/h4-7,9H,10-11H2,1-3H3;2-5,7,18-19H,8-9H2,1H3.
What are the key properties of 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile has a molecular weight of 580.64 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methoxy]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile is sourced from PubChem (CID 159429051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).