ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C22H29ClN4O2 — CID 45240787

IUPACethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3ccc4cc(Cl)ccc4n3)C2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-2-29-22(28)27-12-10-26(11-13-27)20-4-3-9-25(16-20)15-19-7-5-17-14-18(23)6-8-21(17)24-19/h5-8,14,20H,2-4,9-13,15-16H2,1H3
InChIKeyFAKHKZNCDDBDDI-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.63
Rot. Bonds4

About ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45240787) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45240787
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Nameethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3ccc4cc(Cl)ccc4n3)C2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-2-29-22(28)27-12-10-26(11-13-27)20-4-3-9-25(16-20)15-19-7-5-17-14-18(23)6-8-21(17)24-19/h5-8,14,20H,2-4,9-13,15-16H2,1H3
InChIKeyFAKHKZNCDDBDDI-UHFFFAOYSA-N
XLogP3.63
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R)-1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]morpholine
CID 29086432
ethyl 4-[(3S)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 30727989
ethyl 4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250188
ethyl 4-[1-(furan-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45221664
ethyl 4-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 29219326
ethyl 4-[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 51633658
ethyl 4-[1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45250547
ethyl 4-[(3R)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]piperidin-3-yl]piperazine-1-carboxylate
CID 30733358
ethyl 4-[1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45228014
ethyl 4-[(3R)-1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 28955767
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591
6-chloro-2-[[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]quinoline
CID 74247744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45240787) is ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(Cc3ccc4cc(Cl)ccc4n3)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is FAKHKZNCDDBDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-2-29-22(28)27-12-10-26(11-13-27)20-4-3-9-25(16-20)15-19-7-5-17-14-18(23)6-8-21(17)24-19/h5-8,14,20H,2-4,9-13,15-16H2,1H3.
What are the key properties of ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 416.95 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45240787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).