6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid

C32H34ClN3O4 — CID 69069480

IUPAC6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)NCCC(c2ccccc2)c2ccccc2)=C(OCCN)N1C
InChIInChI=1S/C32H34ClN3O4/c1-21-27(32(38)39)28(24-14-9-15-25(33)20-24)29(31(36(21)2)40-19-17-34)30(37)35-18-16-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,20,26,28H,16-19,34H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyABFJCORGKSYSHN-UHFFFAOYSA-N
MW560.09 g/mol
LogP5.25
Rot. Bonds11

About 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid

6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid (PubChem CID 69069480) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid
PubChem CID69069480
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC Name6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)NCCC(c2ccccc2)c2ccccc2)=C(OCCN)N1C
InChIInChI=1S/C32H34ClN3O4/c1-21-27(32(38)39)28(24-14-9-15-25(33)20-24)29(31(36(21)2)40-19-17-34)30(37)35-18-16-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,20,26,28H,16-19,34H2,1-2H3,(H,35,37)(H,38,39)
InChIKeyABFJCORGKSYSHN-UHFFFAOYSA-N
XLogP5.25
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.09
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid (CID 69069480) is 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)NCCC(c2ccccc2)c2ccccc2)=C(OCCN)N1C.
What is the InChIKey of 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid?
The InChIKey is ABFJCORGKSYSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-21-27(32(38)39)28(24-14-9-15-25(33)20-24)29(31(36(21)2)40-19-17-34)30(37)35-18-16-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,20,26,28H,16-19,34H2,1-2H3,(H,35,37)(H,38,39).
What are the key properties of 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid?
6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid has a molecular weight of 560.09 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69069480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).