ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate

C22H22ClN3O3 — CID 78295183

IUPACethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-22(28)26-12-10-25(11-13-26)20-19(15-6-4-3-5-7-15)17-14-16(23)8-9-18(17)24-21(20)27/h3-9,14,17H,2,10-13H2,1H3
InChIKeyIBFPVCXACPZACX-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.46
Rot. Bonds3

About ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate

ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate (PubChem CID 78295183) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate
PubChem CID78295183
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1
InChIInChI=1S/C22H22ClN3O3/c1-2-29-22(28)26-12-10-25(11-13-26)20-19(15-6-4-3-5-7-15)17-14-16(23)8-9-18(17)24-21(20)27/h3-9,14,17H,2,10-13H2,1H3
InChIKeyIBFPVCXACPZACX-UHFFFAOYSA-N
XLogP3.46
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate (CID 78295183) is ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1.
What is the InChIKey of ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate?
The InChIKey is IBFPVCXACPZACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-2-29-22(28)26-12-10-25(11-13-26)20-19(15-6-4-3-5-7-15)17-14-16(23)8-9-18(17)24-21(20)27/h3-9,14,17H,2,10-13H2,1H3.
What are the key properties of ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate?
ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-2-oxo-4-phenyl-4aH-quinolin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 78295183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).