1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one

C17H21N3O3 — CID 154566626

IUPAC1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
SMILESCc1cc(=O)c2ccccc2n1CC(=O)N1C[C@@H](N)C[C@@H](O)C1
InChIInChI=1S/C17H21N3O3/c1-11-6-16(22)14-4-2-3-5-15(14)20(11)10-17(23)19-8-12(18)7-13(21)9-19/h2-6,12-13,21H,7-10,18H2,1H3/t12-,13+/m0/s1
InChIKeyBYWXMOVQELQRMF-QWHCGFSZSA-N
MW315.37 g/mol
LogP0.23
Rot. Bonds2

About 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one

1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one (PubChem CID 154566626) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one.

Molecular Properties

Compound Name1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
PubChem CID154566626
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
SMILESCc1cc(=O)c2ccccc2n1CC(=O)N1C[C@@H](N)C[C@@H](O)C1
InChIInChI=1S/C17H21N3O3/c1-11-6-16(22)14-4-2-3-5-15(14)20(11)10-17(23)19-8-12(18)7-13(21)9-19/h2-6,12-13,21H,7-10,18H2,1H3/t12-,13+/m0/s1
InChIKeyBYWXMOVQELQRMF-QWHCGFSZSA-N
XLogP0.23
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one?
The IUPAC name of 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one (CID 154566626) is 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one.
What is the SMILES notation for 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one?
The canonical SMILES for 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one is Cc1cc(=O)c2ccccc2n1CC(=O)N1C[C@@H](N)C[C@@H](O)C1.
What is the InChIKey of 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one?
The InChIKey is BYWXMOVQELQRMF-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-6-16(22)14-4-2-3-5-15(14)20(11)10-17(23)19-8-12(18)7-13(21)9-19/h2-6,12-13,21H,7-10,18H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one?
1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one has a molecular weight of 315.37 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one is sourced from PubChem (CID 154566626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).