3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile

C31H34N2O4 — CID 67300250

IUPAC3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile
SMILESCOc1ccc(OCC(c2c(C)nc(OC)c(C(C)C)c2C(=O)c2cc(C)cc(C#N)c2)C2CC2)cc1
InChIInChI=1S/C31H34N2O4/c1-18(2)27-29(30(34)23-14-19(3)13-21(15-23)16-32)28(20(4)33-31(27)36-6)26(22-7-8-22)17-37-25-11-9-24(35-5)10-12-25/h9-15,18,22,26H,7-8,17H2,1-6H3
InChIKeySCHBBOVEDCHTHL-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.51
Rot. Bonds10

About 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile

3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile (PubChem CID 67300250) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile
PubChem CID67300250
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile
SMILESCOc1ccc(OCC(c2c(C)nc(OC)c(C(C)C)c2C(=O)c2cc(C)cc(C#N)c2)C2CC2)cc1
InChIInChI=1S/C31H34N2O4/c1-18(2)27-29(30(34)23-14-19(3)13-21(15-23)16-32)28(20(4)33-31(27)36-6)26(22-7-8-22)17-37-25-11-9-24(35-5)10-12-25/h9-15,18,22,26H,7-8,17H2,1-6H3
InChIKeySCHBBOVEDCHTHL-UHFFFAOYSA-N
XLogP6.51
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
The IUPAC name of 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile (CID 67300250) is 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile is COc1ccc(OCC(c2c(C)nc(OC)c(C(C)C)c2C(=O)c2cc(C)cc(C#N)c2)C2CC2)cc1.
What is the InChIKey of 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
The InChIKey is SCHBBOVEDCHTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-18(2)27-29(30(34)23-14-19(3)13-21(15-23)16-32)28(20(4)33-31(27)36-6)26(22-7-8-22)17-37-25-11-9-24(35-5)10-12-25/h9-15,18,22,26H,7-8,17H2,1-6H3.
What are the key properties of 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile?
3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile has a molecular weight of 498.62 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-cyclopropyl-2-(4-methoxyphenoxy)ethyl]-2-methoxy-6-methyl-3-propan-2-ylpyridine-4-carbonyl]-5-methylbenzonitrile is sourced from PubChem (CID 67300250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).