[(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate

C21H25N3O4 — CID 164616483

IUPAC[(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(N)=O)cn1CCN1CCCC1
InChIInChI=1S/C21H25N3O4/c1-15(25)28-20(16-7-3-2-4-8-16)18-13-19(26)17(21(22)27)14-24(18)12-11-23-9-5-6-10-23/h2-4,7-8,13-14,20H,5-6,9-12H2,1H3,(H2,22,27)/t20-/m0/s1
InChIKeyFAAUNWDXPBHLGX-FQEVSTJZSA-N
MW383.45 g/mol
LogP1.70
Rot. Bonds7

About [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate

[(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate (PubChem CID 164616483) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate
PubChem CID164616483
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(N)=O)cn1CCN1CCCC1
InChIInChI=1S/C21H25N3O4/c1-15(25)28-20(16-7-3-2-4-8-16)18-13-19(26)17(21(22)27)14-24(18)12-11-23-9-5-6-10-23/h2-4,7-8,13-14,20H,5-6,9-12H2,1H3,(H2,22,27)/t20-/m0/s1
InChIKeyFAAUNWDXPBHLGX-FQEVSTJZSA-N
XLogP1.70
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Berkeleyamide C
CID 24879403
Aspernigrin B
CID 126456438
N-(2-ethoxy-2-phenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-6-oxopyridine-3-carboxamide
CID 164609717
Penipyridone E
CID 132525201
[[1-(2-Hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate
CID 134144377
[(S)-[5-carbamoyl-1-[2-(dimethylamino)ethyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate
CID 164609242
[(S)-[5-carbamoyl-4-oxo-1-(2-piperidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate
CID 164625988
[(S)-[5-carbamoyl-1-(2-methoxyethyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate
CID 164617612
[(S)-[5-carbamoyl-1-(2-hydroxyethyl)-4-oxo-2-pyridinyl]-phenylmethyl] 3-methylbutanoate
CID 164623634
[(S)-(1-benzyl-5-carbamoyl-4-oxo-2-pyridinyl)-phenylmethyl] acetate
CID 164623671
[(S)-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-carbamoyl-4-oxo-2-pyridinyl]-phenylmethyl] acetate
CID 164625119
6-Benzyl-1-[1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-4-oxopyridine-3-carboxamide
CID 21778423

Frequently Asked Questions

What is the IUPAC name of [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate?
The IUPAC name of [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate (CID 164616483) is [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate.
What is the SMILES notation for [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate?
The canonical SMILES for [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate is CC(=O)O[C@@H](c1ccccc1)c1cc(=O)c(C(N)=O)cn1CCN1CCCC1.
What is the InChIKey of [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate?
The InChIKey is FAAUNWDXPBHLGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(25)28-20(16-7-3-2-4-8-16)18-13-19(26)17(21(22)27)14-24(18)12-11-23-9-5-6-10-23/h2-4,7-8,13-14,20H,5-6,9-12H2,1H3,(H2,22,27)/t20-/m0/s1.
What are the key properties of [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate?
[(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate has a molecular weight of 383.45 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[5-carbamoyl-4-oxo-1-(2-pyrrolidin-1-ylethyl)-2-pyridinyl]-phenylmethyl] acetate is sourced from PubChem (CID 164616483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).