6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal

C24H31ClN4O5 — CID 160574085

IUPAC6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal
SMILESCCCCC(Cl)C=O.CCCCc1cnc2ccc(C(=O)O)cn12.Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H14N2O2.C6H11ClO.C6H6N2O2/c1-2-3-4-10-7-13-11-6-5-9(12(15)16)8-14(10)11;1-2-3-4-6(7)5-8;7-5-2-1-4(3-8-5)6(9)10/h5-8H,2-4H2,1H3,(H,15,16);5-6H,2-4H2,1H3;1-3H,(H2,7,8)(H,9,10)
InChIKeyRAXOWJCVHSIRBF-UHFFFAOYSA-N
MW490.99 g/mol
LogP4.72
Rot. Bonds9

About 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal

6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal (PubChem CID 160574085) has the molecular formula C24H31ClN4O5 and a molecular weight of 490.99 g/mol. Its IUPAC name is 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal.

Molecular Properties

Compound Name6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal
PubChem CID160574085
Molecular FormulaC24H31ClN4O5
Molecular Weight490.99 g/mol
Exact Mass490.20
IUPAC Name6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal
SMILESCCCCC(Cl)C=O.CCCCc1cnc2ccc(C(=O)O)cn12.Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H14N2O2.C6H11ClO.C6H6N2O2/c1-2-3-4-10-7-13-11-6-5-9(12(15)16)8-14(10)11;1-2-3-4-6(7)5-8;7-5-2-1-4(3-8-5)6(9)10/h5-8H,2-4H2,1H3,(H,15,16);5-6H,2-4H2,1H3;1-3H,(H2,7,8)(H,9,10)
InChIKeyRAXOWJCVHSIRBF-UHFFFAOYSA-N
XLogP4.72
TPSA147.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal?
The IUPAC name of 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal (CID 160574085) is 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal.
What is the SMILES notation for 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal?
The canonical SMILES for 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal is CCCCC(Cl)C=O.CCCCc1cnc2ccc(C(=O)O)cn12.Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal?
The InChIKey is RAXOWJCVHSIRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C6H11ClO.C6H6N2O2/c1-2-3-4-10-7-13-11-6-5-9(12(15)16)8-14(10)11;1-2-3-4-6(7)5-8;7-5-2-1-4(3-8-5)6(9)10/h5-8H,2-4H2,1H3,(H,15,16);5-6H,2-4H2,1H3;1-3H,(H2,7,8)(H,9,10).
What are the key properties of 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal?
6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal has a molecular weight of 490.99 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminopyridine-3-carboxylic acid;3-butylimidazo[1,2-a]pyridine-6-carboxylic acid;2-chlorohexanal is sourced from PubChem (CID 160574085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).