6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid

C17H25ClN2O5 — CID 139389286

IUPAC6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)CCCOC(CCNc1ccc(C(=O)O)c(Cl)n1)C(=O)O
InChIInChI=1S/C17H25ClN2O5/c1-17(2,3)8-4-10-25-12(16(23)24)7-9-19-13-6-5-11(15(21)22)14(18)20-13/h5-6,12H,4,7-10H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyVUGUODNMVHHDQC-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.53
Rot. Bonds10

About 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid

6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid (PubChem CID 139389286) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid
PubChem CID139389286
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid
SMILESCC(C)(C)CCCOC(CCNc1ccc(C(=O)O)c(Cl)n1)C(=O)O
InChIInChI=1S/C17H25ClN2O5/c1-17(2,3)8-4-10-25-12(16(23)24)7-9-19-13-6-5-11(15(21)22)14(18)20-13/h5-6,12H,4,7-10H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyVUGUODNMVHHDQC-UHFFFAOYSA-N
XLogP3.53
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid (CID 139389286) is 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid is CC(C)(C)CCCOC(CCNc1ccc(C(=O)O)c(Cl)n1)C(=O)O.
What is the InChIKey of 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid?
The InChIKey is VUGUODNMVHHDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O5/c1-17(2,3)8-4-10-25-12(16(23)24)7-9-19-13-6-5-11(15(21)22)14(18)20-13/h5-6,12H,4,7-10H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid?
6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid has a molecular weight of 372.85 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-carboxy-3-(4,4-dimethylpentoxy)propyl]amino]-2-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 139389286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).