4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile

C26H30N2O3 — CID 19760396

IUPAC4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(C)N(CCCc3ccccc3)C(C)=C2CO)cc1OC
InChIInChI=1S/C26H30N2O3/c1-18-22(16-27)26(21-12-13-24(30-3)25(15-21)31-4)23(17-29)19(2)28(18)14-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,26,29H,8,11,14,17H2,1-4H3
InChIKeyMTQLGHBHXCLATM-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.80
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile

4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile (PubChem CID 19760396) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile
PubChem CID19760396
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(C)N(CCCc3ccccc3)C(C)=C2CO)cc1OC
InChIInChI=1S/C26H30N2O3/c1-18-22(16-27)26(21-12-13-24(30-3)25(15-21)31-4)23(17-29)19(2)28(18)14-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,26,29H,8,11,14,17H2,1-4H3
InChIKeyMTQLGHBHXCLATM-UHFFFAOYSA-N
XLogP4.80
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile (CID 19760396) is 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile is COc1ccc(C2C(C#N)=C(C)N(CCCc3ccccc3)C(C)=C2CO)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile?
The InChIKey is MTQLGHBHXCLATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18-22(16-27)26(21-12-13-24(30-3)25(15-21)31-4)23(17-29)19(2)28(18)14-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-13,15,26,29H,8,11,14,17H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile?
4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-5-(hydroxymethyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 19760396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).