1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H23N3O2 — CID 163619897

IUPAC1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccccc4)c3)cc2C[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H23N3O2/c1-15-10-19-11-18(8-9-21(19)25(16(2)26)22(15)27)20-12-23-24(14-20)13-17-6-4-3-5-7-17/h3-9,11-12,14-15,22,27H,10,13H2,1-2H3/t15-,22+/m1/s1
InChIKeyHNENXRLEGBRZJF-QRQCRPRQSA-N
MW361.45 g/mol
LogP3.46
Rot. Bonds3

About 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 163619897) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID163619897
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccccc4)c3)cc2C[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H23N3O2/c1-15-10-19-11-18(8-9-21(19)25(16(2)26)22(15)27)20-12-23-24(14-20)13-17-6-4-3-5-7-17/h3-9,11-12,14-15,22,27H,10,13H2,1-2H3/t15-,22+/m1/s1
InChIKeyHNENXRLEGBRZJF-QRQCRPRQSA-N
XLogP3.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 163619897) is 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(Cc4ccccc4)c3)cc2C[C@@H](C)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is HNENXRLEGBRZJF-QRQCRPRQSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-10-19-11-18(8-9-21(19)25(16(2)26)22(15)27)20-12-23-24(14-20)13-17-6-4-3-5-7-17/h3-9,11-12,14-15,22,27H,10,13H2,1-2H3/t15-,22+/m1/s1.
What are the key properties of 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 163619897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).