3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid

C18H20ClN3O4 — CID 129009140

IUPAC3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1c(Cl)nc2ccccn12)C1CCOCC1
InChIInChI=1S/C18H20ClN3O4/c19-18-14(22-9-2-1-3-15(22)20-18)4-5-16(23)21(10-6-17(24)25)13-7-11-26-12-8-13/h1-5,9,13H,6-8,10-12H2,(H,24,25)/b5-4+
InChIKeySWBYGKYRMTZTCV-SNAWJCMRSA-N
MW377.83 g/mol
LogP2.48
Rot. Bonds6

About 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid

3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 129009140) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID129009140
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)/C=C/c1c(Cl)nc2ccccn12)C1CCOCC1
InChIInChI=1S/C18H20ClN3O4/c19-18-14(22-9-2-1-3-15(22)20-18)4-5-16(23)21(10-6-17(24)25)13-7-11-26-12-8-13/h1-5,9,13H,6-8,10-12H2,(H,24,25)/b5-4+
InChIKeySWBYGKYRMTZTCV-SNAWJCMRSA-N
XLogP2.48
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 31748403
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-cyclopentylprop-2-enamide
CID 9214004
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 102603310
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149533
N-benzyl-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enamide
CID 84983901
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480802
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126778173
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 37259602
3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126795276
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618256
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid (CID 129009140) is 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)/C=C/c1c(Cl)nc2ccccn12)C1CCOCC1.
What is the InChIKey of 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is SWBYGKYRMTZTCV-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c19-18-14(22-9-2-1-3-15(22)20-18)4-5-16(23)21(10-6-17(24)25)13-7-11-26-12-8-13/h1-5,9,13H,6-8,10-12H2,(H,24,25)/b5-4+.
What are the key properties of 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 377.83 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 129009140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).