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

C43H40N8O4 — CID 158689255

IUPAC4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile
SMILESCc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C23H22N4O2.C20H18N4O2/c1-15-22-20(14-28-23(2,3)29-22)19(12-25-15)13-27-21-9-8-18(11-26-21)17-6-4-16(10-24)5-7-17;1-13-20(26)18(12-25)17(10-22-13)11-24-19-7-6-16(9-23-19)15-4-2-14(8-21)3-5-15/h4-9,11-12H,13-14H2,1-3H3,(H,26,27);2-7,9-10,25-26H,11-12H2,1H3,(H,23,24)
InChIKeyIGDCTAYSZXRWET-UHFFFAOYSA-N
MW732.85 g/mol
LogP7.71
Rot. Bonds9

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

4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile (PubChem CID 158689255) has the molecular formula C43H40N8O4 and a molecular weight of 732.85 g/mol. Its IUPAC name is 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile
PubChem CID158689255
Molecular FormulaC43H40N8O4
Molecular Weight732.85 g/mol
Exact Mass732.32
IUPAC Name4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile
SMILESCc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c2c1OC(C)(C)OC2
InChIInChI=1S/C23H22N4O2.C20H18N4O2/c1-15-22-20(14-28-23(2,3)29-22)19(12-25-15)13-27-21-9-8-18(11-26-21)17-6-4-16(10-24)5-7-17;1-13-20(26)18(12-25)17(10-22-13)11-24-19-7-6-16(9-23-19)15-4-2-14(8-21)3-5-15/h4-9,11-12H,13-14H2,1-3H3,(H,26,27);2-7,9-10,25-26H,11-12H2,1H3,(H,23,24)
InChIKeyIGDCTAYSZXRWET-UHFFFAOYSA-N
XLogP7.71
TPSA182.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile (CID 158689255) is 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile is Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c(CO)c1O.Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c2c1OC(C)(C)OC2.
What is the InChIKey of 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile?
The InChIKey is IGDCTAYSZXRWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.C20H18N4O2/c1-15-22-20(14-28-23(2,3)29-22)19(12-25-15)13-27-21-9-8-18(11-26-21)17-6-4-16(10-24)5-7-17;1-13-20(26)18(12-25)17(10-22-13)11-24-19-7-6-16(9-23-19)15-4-2-14(8-21)3-5-15/h4-9,11-12H,13-14H2,1-3H3,(H,26,27);2-7,9-10,25-26H,11-12H2,1H3,(H,23,24).
What are the key properties of 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile?
4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile has a molecular weight of 732.85 g/mol, XLogP of 7.71, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylamino]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 158689255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).