4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile

C48H41N9O4 — CID 158034091

IUPAC4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile
SMILESCc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c(CO)c1O.[C-]#[N+]c1ccc(COc2c(C)ncc(CNc3ccc(-c4ccc(C#N)cc4)cn3)c2CO)cc1
InChIInChI=1S/C28H23N5O2.C20H18N4O2/c1-19-28(35-18-21-5-10-25(30-2)11-6-21)26(17-34)24(15-31-19)16-33-27-12-9-23(14-32-27)22-7-3-20(13-29)4-8-22;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/h3-12,14-15,34H,16-18H2,1H3,(H,32,33);2-7,9-10,25-26H,11-12H2,1H3,(H,23,24)
InChIKeyFHNNCOVHYKPZCH-UHFFFAOYSA-N
MW807.92 g/mol
LogP8.69
Rot. Bonds13

About 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile

4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile (PubChem CID 158034091) has the molecular formula C48H41N9O4 and a molecular weight of 807.92 g/mol. Its IUPAC name is 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile
PubChem CID158034091
Molecular FormulaC48H41N9O4
Molecular Weight807.92 g/mol
Exact Mass807.33
IUPAC Name4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile
SMILESCc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c(CO)c1O.[C-]#[N+]c1ccc(COc2c(C)ncc(CNc3ccc(-c4ccc(C#N)cc4)cn3)c2CO)cc1
InChIInChI=1S/C28H23N5O2.C20H18N4O2/c1-19-28(35-18-21-5-10-25(30-2)11-6-21)26(17-34)24(15-31-19)16-33-27-12-9-23(14-32-27)22-7-3-20(13-29)4-8-22;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/h3-12,14-15,34H,16-18H2,1H3,(H,32,33);2-7,9-10,25-26H,11-12H2,1H3,(H,23,24)
InChIKeyFHNNCOVHYKPZCH-UHFFFAOYSA-N
XLogP8.69
TPSA197.48 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.92
LogP ≤ 58.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]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-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile (CID 158034091) is 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]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-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile is Cc1ncc(CNc2ccc(-c3ccc(C#N)cc3)cn2)c(CO)c1O.[C-]#[N+]c1ccc(COc2c(C)ncc(CNc3ccc(-c4ccc(C#N)cc4)cn3)c2CO)cc1.
What is the InChIKey of 4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile?
The InChIKey is FHNNCOVHYKPZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2.C20H18N4O2/c1-19-28(35-18-21-5-10-25(30-2)11-6-21)26(17-34)24(15-31-19)16-33-27-12-9-23(14-32-27)22-7-3-20(13-29)4-8-22;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/h3-12,14-15,34H,16-18H2,1H3,(H,32,33);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-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile?
4-[6-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile;4-[6-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile has a molecular weight of 807.92 g/mol, XLogP of 8.69, 13 rotatable bonds, 5 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-[[4-(hydroxymethyl)-5-[(4-isocyanophenyl)methoxy]-6-methyl-3-pyridinyl]methylamino]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 158034091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).