methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate

C24H22ClN3O3 — CID 90891576

IUPACmethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](c2ccccn2)N(Cc2ccc(Cl)cc2)[C@H]1c1ccccn1
InChIInChI=1S/C24H22ClN3O3/c1-31-24(30)22-21(29)14-20(18-6-2-4-12-26-18)28(15-16-8-10-17(25)11-9-16)23(22)19-7-3-5-13-27-19/h2-13,20,22-23H,14-15H2,1H3/t20-,22?,23-/m0/s1
InChIKeyHXSBNLKFZYGMOA-SLNZLALYSA-N
MW435.91 g/mol
LogP4.18
Rot. Bonds5

About methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate

methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate (PubChem CID 90891576) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate
PubChem CID90891576
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Namemethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](c2ccccn2)N(Cc2ccc(Cl)cc2)[C@H]1c1ccccn1
InChIInChI=1S/C24H22ClN3O3/c1-31-24(30)22-21(29)14-20(18-6-2-4-12-26-18)28(15-16-8-10-17(25)11-9-16)23(22)19-7-3-5-13-27-19/h2-13,20,22-23H,14-15H2,1H3/t20-,22?,23-/m0/s1
InChIKeyHXSBNLKFZYGMOA-SLNZLALYSA-N
XLogP4.18
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
The IUPAC name of methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate (CID 90891576) is methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate is COC(=O)C1C(=O)C[C@@H](c2ccccn2)N(Cc2ccc(Cl)cc2)[C@H]1c1ccccn1.
What is the InChIKey of methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
The InChIKey is HXSBNLKFZYGMOA-SLNZLALYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-31-24(30)22-21(29)14-20(18-6-2-4-12-26-18)28(15-16-8-10-17(25)11-9-16)23(22)19-7-3-5-13-27-19/h2-13,20,22-23H,14-15H2,1H3/t20-,22?,23-/m0/s1.
What are the key properties of methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate has a molecular weight of 435.91 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-1-[(4-chlorophenyl)methyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 90891576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).