4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid

C25H32N2O5 — CID 171646462

IUPAC4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESCCOc1c(C)ccc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1C
InChIInChI=1S/C25H32N2O5/c1-4-31-23-16(2)5-8-20(17(23)3)21-14-26-22(13-18(21)15-32-19-6-7-19)27-25(24(28)29)9-11-30-12-10-25/h5,8,13-14,19H,4,6-7,9-12,15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyOAUDPHJXUGLUAG-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.49
Rot. Bonds9

About 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid

4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (PubChem CID 171646462) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
PubChem CID171646462
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
SMILESCCOc1c(C)ccc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1C
InChIInChI=1S/C25H32N2O5/c1-4-31-23-16(2)5-8-20(17(23)3)21-14-26-22(13-18(21)15-32-19-6-7-19)27-25(24(28)29)9-11-30-12-10-25/h5,8,13-14,19H,4,6-7,9-12,15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyOAUDPHJXUGLUAG-UHFFFAOYSA-N
XLogP4.49
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid (CID 171646462) is 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is CCOc1c(C)ccc(-c2cnc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1C.
What is the InChIKey of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
The InChIKey is OAUDPHJXUGLUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-4-31-23-16(2)5-8-20(17(23)3)21-14-26-22(13-18(21)15-32-19-6-7-19)27-25(24(28)29)9-11-30-12-10-25/h5,8,13-14,19H,4,6-7,9-12,15H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid?
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 171646462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).