[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone

C18H23N3O2 — CID 124590384

IUPAC[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone
SMILESCOc1ccc2nc(C)cc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)c2c1
InChIInChI=1S/C18H23N3O2/c1-11-7-16(15-8-14(23-4)5-6-17(15)20-11)18(22)21-9-12(2)19-13(3)10-21/h5-8,12-13,19H,9-10H2,1-4H3/t12-,13+
InChIKeyOKAFMVAUMJRPGK-BETUJISGSA-N
MW313.40 g/mol
LogP2.37
Rot. Bonds2

About [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone

[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone (PubChem CID 124590384) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone
PubChem CID124590384
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone
SMILESCOc1ccc2nc(C)cc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)c2c1
InChIInChI=1S/C18H23N3O2/c1-11-7-16(15-8-14(23-4)5-6-17(15)20-11)18(22)21-9-12(2)19-13(3)10-21/h5-8,12-13,19H,9-10H2,1-4H3/t12-,13+
InChIKeyOKAFMVAUMJRPGK-BETUJISGSA-N
XLogP2.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone?
The IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone (CID 124590384) is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone is COc1ccc2nc(C)cc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)c2c1.
What is the InChIKey of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone?
The InChIKey is OKAFMVAUMJRPGK-BETUJISGSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11-7-16(15-8-14(23-4)5-6-17(15)20-11)18(22)21-9-12(2)19-13(3)10-21/h5-8,12-13,19H,9-10H2,1-4H3/t12-,13+.
What are the key properties of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone?
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 124590384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).