[(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

C28H31N3O5 — CID 74225390

IUPAC[(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCC(c2nc(C)ccc2C(=O)N(C)Cc2ccco2)CC1)c1ccccc1
InChIInChI=1S/C28H31N3O5/c1-19-11-12-24(27(33)30(3)18-23-10-7-17-35-23)25(29-19)21-13-15-31(16-14-21)28(34)26(36-20(2)32)22-8-5-4-6-9-22/h4-12,17,21,26H,13-16,18H2,1-3H3/t26-/m0/s1
InChIKeySVSBRMYUYXLNGV-SANMLTNESA-N
MW489.57 g/mol
LogP4.27
Rot. Bonds7

About [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 74225390) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID74225390
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCC(c2nc(C)ccc2C(=O)N(C)Cc2ccco2)CC1)c1ccccc1
InChIInChI=1S/C28H31N3O5/c1-19-11-12-24(27(33)30(3)18-23-10-7-17-35-23)25(29-19)21-13-15-31(16-14-21)28(34)26(36-20(2)32)22-8-5-4-6-9-22/h4-12,17,21,26H,13-16,18H2,1-3H3/t26-/m0/s1
InChIKeySVSBRMYUYXLNGV-SANMLTNESA-N
XLogP4.27
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 74225390) is [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@H](C(=O)N1CCC(c2nc(C)ccc2C(=O)N(C)Cc2ccco2)CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is SVSBRMYUYXLNGV-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O5/c1-19-11-12-24(27(33)30(3)18-23-10-7-17-35-23)25(29-19)21-13-15-31(16-14-21)28(34)26(36-20(2)32)22-8-5-4-6-9-22/h4-12,17,21,26H,13-16,18H2,1-3H3/t26-/m0/s1.
What are the key properties of [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 489.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[3-[furan-2-ylmethyl(methyl)carbamoyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 74225390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).