1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid

C23H24N2O4 — CID 153016587

IUPAC1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCOc1ncc(C(=O)CC2(C(=O)O)CCCCCC2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C23H24N2O4/c1-29-21-19(17-8-6-7-16(11-17)14-24)12-18(15-25-21)20(26)13-23(22(27)28)9-4-2-3-5-10-23/h6-8,11-12,15H,2-5,9-10,13H2,1H3,(H,27,28)
InChIKeyVBCGTPHIHJLWMC-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.63
Rot. Bonds6

About 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 153016587) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID153016587
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCOc1ncc(C(=O)CC2(C(=O)O)CCCCCC2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C23H24N2O4/c1-29-21-19(17-8-6-7-16(11-17)14-24)12-18(15-25-21)20(26)13-23(22(27)28)9-4-2-3-5-10-23/h6-8,11-12,15H,2-5,9-10,13H2,1H3,(H,27,28)
InChIKeyVBCGTPHIHJLWMC-UHFFFAOYSA-N
XLogP4.63
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-3-[[5-(3-cyanophenyl)-6-methoxypyridine-3-carbonyl]amino]propanoic acid
CID 122472331
6-methoxy-5-phenylpyridine-3-carboxylic acid
CID 46315030
methyl 6-methoxy-5-phenylpyridine-3-carboxylate
CID 86104556
1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 146940341
1-[2-(4-ethoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 58304082
1-[2-(3-hydroxy-4-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 118579996
1-[(3-methoxyphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80611133
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
1-(3-cyanophenyl)cyclohexane-1-carboxylic acid
CID 117330593
3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213745
3-(3-methoxyphenyl)benzonitrile
CID 4189594
1-[2-[4-(2-hydroxyethoxy)-3-(2-phenylethoxy)phenyl]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 149300346

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 153016587) is 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid is COc1ncc(C(=O)CC2(C(=O)O)CCCCCC2)cc1-c1cccc(C#N)c1.
What is the InChIKey of 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is VBCGTPHIHJLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-29-21-19(17-8-6-7-16(11-17)14-24)12-18(15-25-21)20(26)13-23(22(27)28)9-4-2-3-5-10-23/h6-8,11-12,15H,2-5,9-10,13H2,1H3,(H,27,28).
What are the key properties of 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(3-cyanophenyl)-6-methoxy-3-pyridinyl]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 153016587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).