ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate

C24H24ClN3O3 — CID 42358347

IUPACethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc3nccnc3c2)C1
InChIInChI=1S/C24H24ClN3O3/c1-2-31-23(30)24(15-17-5-3-6-19(25)13-17)9-4-12-28(16-24)22(29)18-7-8-20-21(14-18)27-11-10-26-20/h3,5-8,10-11,13-14H,2,4,9,12,15-16H2,1H3/t24-/m1/s1
InChIKeyFIRDFXTUIIVHKZ-XMMPIXPASA-N
MW437.93 g/mol
LogP4.31
Rot. Bonds5

About ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate

ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate (PubChem CID 42358347) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
PubChem CID42358347
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Nameethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc3nccnc3c2)C1
InChIInChI=1S/C24H24ClN3O3/c1-2-31-23(30)24(15-17-5-3-6-19(25)13-17)9-4-12-28(16-24)22(29)18-7-8-20-21(14-18)27-11-10-26-20/h3,5-8,10-11,13-14H,2,4,9,12,15-16H2,1H3/t24-/m1/s1
InChIKeyFIRDFXTUIIVHKZ-XMMPIXPASA-N
XLogP4.31
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 42507715
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 26396230
ethyl 3-[(3-chlorophenyl)methyl]-1-(1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
CID 45251327
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
ethyl 1-(5-acetylthiophene-2-carbonyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 45217275
ethyl (3S)-1-[(3-acetylphenyl)carbamoyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 25367651
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(6-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine-3-carboxylate
CID 25278619
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
CID 26408090
ethyl (3S)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334674
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334673
ethyl (3R)-1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
CID 42379039

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate (CID 42358347) is ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccc3nccnc3c2)C1.
What is the InChIKey of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is FIRDFXTUIIVHKZ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-2-31-23(30)24(15-17-5-3-6-19(25)13-17)9-4-12-28(16-24)22(29)18-7-8-20-21(14-18)27-11-10-26-20/h3,5-8,10-11,13-14H,2,4,9,12,15-16H2,1H3/t24-/m1/s1.
What are the key properties of ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 437.93 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42358347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).