(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile

C29H33N3O6 — CID 160586477

IUPAC(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
SMILESCc1ncc(CO)c2c1OC(C)(C)OC2.Cc1ncc(COc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H18N2O3.C11H15NO3/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;1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4-7,9H,10-11H2,1-3H3;4,13H,5-6H2,1-3H3
InChIKeyRCLOAFRHGHMLKM-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.01
Rot. Bonds4

About (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile

(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile (PubChem CID 160586477) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
PubChem CID160586477
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile
SMILESCc1ncc(CO)c2c1OC(C)(C)OC2.Cc1ncc(COc2ccc(C#N)cc2)c2c1OC(C)(C)OC2
InChIInChI=1S/C18H18N2O3.C11H15NO3/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;1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4-7,9H,10-11H2,1-3H3;4,13H,5-6H2,1-3H3
InChIKeyRCLOAFRHGHMLKM-UHFFFAOYSA-N
XLogP5.01
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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
ethane;4-[[2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethylamino]methyl]benzonitrile
CID 143220228
(3S)-3-(4-cyanophenyl)-3-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]propanoic acid
CID 68895776
4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide
CID 143220256
4-(4-cyanophenyl)-N-[(2-ethyl-2,8-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methyl]benzamide;ethane
CID 143220255
[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
CID 162236564
4-[(E)-2-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)ethenyl]phenol
CID 164886618
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)propanoate
CID 10323140
4-aminobenzonitrile;ethyl 4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidate;4-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]benzenecarboximidamide;methane;triiodovanadium;2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-5-carbaldehyde;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]benzonitrile;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
CID 158160133
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
N-tert-butyl-2-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzenesulfonamide;N-tert-butyl-2-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzenesulfonamide
CID 159294148

Frequently Asked Questions

What is the IUPAC name of (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
The IUPAC name of (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile (CID 160586477) is (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile.
What is the SMILES notation for (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
The canonical SMILES for (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile is Cc1ncc(CO)c2c1OC(C)(C)OC2.Cc1ncc(COc2ccc(C#N)cc2)c2c1OC(C)(C)OC2.
What is the InChIKey of (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
The InChIKey is RCLOAFRHGHMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3.C11H15NO3/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;1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4-7,9H,10-11H2,1-3H3;4,13H,5-6H2,1-3H3.
What are the key properties of (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile?
(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile has a molecular weight of 519.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methoxy]benzonitrile is sourced from PubChem (CID 160586477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).