ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate

C25H31N3O5 — CID 45248986

IUPACethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC(C)C)c1=O
InChIInChI=1S/C25H31N3O5/c1-4-33-25(32)21-12-8-9-13-28(21)24(31)20-16-27(14-18-10-6-5-7-11-18)15-19(22(20)29)23(30)26-17(2)3/h5-7,10-11,15-17,21H,4,8-9,12-14H2,1-3H3,(H,26,30)
InChIKeyYYBSGZSLMXGFQN-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.59
Rot. Bonds7

About ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate

ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate (PubChem CID 45248986) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate
PubChem CID45248986
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC(C)C)c1=O
InChIInChI=1S/C25H31N3O5/c1-4-33-25(32)21-12-8-9-13-28(21)24(31)20-16-27(14-18-10-6-5-7-11-18)15-19(22(20)29)23(30)26-17(2)3/h5-7,10-11,15-17,21H,4,8-9,12-14H2,1-3H3,(H,26,30)
InChIKeyYYBSGZSLMXGFQN-UHFFFAOYSA-N
XLogP2.59
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-1-[1-benzyl-5-(ethylcarbamoyl)-4-oxopyridine-3-carbonyl]piperidine-2-carboxylate
CID 26361192
ethyl 1-[5-(tert-butylcarbamoyl)-4-oxo-1-propan-2-ylpyridine-3-carbonyl]piperidine-2-carboxylate
CID 45211835
ethyl (2R)-1-[5-(2-methylpropylcarbamoyl)-4-oxo-1-propan-2-ylpyridine-3-carbonyl]piperidine-2-carboxylate
CID 42325171
methyl (2R)-1-[5-(benzylcarbamoyl)-4-oxo-1-propan-2-ylpyridine-3-carbonyl]piperidine-2-carboxylate
CID 25365815
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
2-methylpropyl 1-benzoylpiperidine-2-carboxylate
CID 100995685
1-benzyl-5-N-[(1-hydroxycyclohexyl)methyl]-4-oxo-3-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 26336289
ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate
CID 42151531
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate (CID 45248986) is ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1cn(Cc2ccccc2)cc(C(=O)NC(C)C)c1=O.
What is the InChIKey of ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate?
The InChIKey is YYBSGZSLMXGFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-33-25(32)21-12-8-9-13-28(21)24(31)20-16-27(14-18-10-6-5-7-11-18)15-19(22(20)29)23(30)26-17(2)3/h5-7,10-11,15-17,21H,4,8-9,12-14H2,1-3H3,(H,26,30).
What are the key properties of ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate?
ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-benzyl-4-oxo-5-(propan-2-ylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 45248986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).