2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine

C29H31N3O2 — CID 134407130

IUPAC2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine
SMILESCCOC(c1ccccn1)c1cccc(-c2cccc(C(OCC(C)C)c3ccccc3)n2)n1
InChIInChI=1S/C29H31N3O2/c1-4-33-29(25-14-8-9-19-30-25)27-18-11-16-24(32-27)23-15-10-17-26(31-23)28(34-20-21(2)3)22-12-6-5-7-13-22/h5-19,21,28-29H,4,20H2,1-3H3
InChIKeyHKBOCFOWBJFZCF-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.43
Rot. Bonds10

About 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine

2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine (PubChem CID 134407130) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine
PubChem CID134407130
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine
SMILESCCOC(c1ccccn1)c1cccc(-c2cccc(C(OCC(C)C)c3ccccc3)n2)n1
InChIInChI=1S/C29H31N3O2/c1-4-33-29(25-14-8-9-19-30-25)27-18-11-16-24(32-27)23-15-10-17-26(31-23)28(34-20-21(2)3)22-12-6-5-7-13-22/h5-19,21,28-29H,4,20H2,1-3H3
InChIKeyHKBOCFOWBJFZCF-UHFFFAOYSA-N
XLogP6.43
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine?
The IUPAC name of 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine (CID 134407130) is 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine.
What is the SMILES notation for 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine?
The canonical SMILES for 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine is CCOC(c1ccccn1)c1cccc(-c2cccc(C(OCC(C)C)c3ccccc3)n2)n1.
What is the InChIKey of 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine?
The InChIKey is HKBOCFOWBJFZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-33-29(25-14-8-9-19-30-25)27-18-11-16-24(32-27)23-15-10-17-26(31-23)28(34-20-21(2)3)22-12-6-5-7-13-22/h5-19,21,28-29H,4,20H2,1-3H3.
What are the key properties of 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine?
2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine has a molecular weight of 453.59 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(pyridin-2-yl)methyl]-6-[6-[2-methylpropoxy(phenyl)methyl]-2-pyridinyl]pyridine is sourced from PubChem (CID 134407130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).