ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate

C18H20ClN3O3 — CID 102603303

IUPACethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1
InChIInChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-8-11-21(12-9-13)16(23)7-6-14-17(19)20-15-5-3-4-10-22(14)15/h3-7,10,13H,2,8-9,11-12H2,1H3/b7-6+
InChIKeyFSFCAWWSHJNEJB-VOTSOKGWSA-N
MW361.83 g/mol
LogP2.80
Rot. Bonds4

About ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 102603303) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID102603303
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Nameethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1
InChIInChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-8-11-21(12-9-13)16(23)7-6-14-17(19)20-15-5-3-4-10-22(14)15/h3-7,10,13H,2,8-9,11-12H2,1H3/b7-6+
InChIKeyFSFCAWWSHJNEJB-VOTSOKGWSA-N
XLogP2.80
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate (CID 102603303) is ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2c(Cl)nc3ccccn23)CC1.
What is the InChIKey of ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is FSFCAWWSHJNEJB-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-2-25-18(24)13-8-11-21(12-9-13)16(23)7-6-14-17(19)20-15-5-3-4-10-22(14)15/h3-7,10,13H,2,8-9,11-12H2,1H3/b7-6+.
What are the key properties of ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 102603303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).