[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone

C18H19NO3 — CID 15781462

IUPAC[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2c3ccccc3[C@H](O)[C@@H](O)[C@@H]2C)cc1
InChIInChI=1S/C18H19NO3/c1-11-7-9-13(10-8-11)18(22)19-12(2)16(20)17(21)14-5-3-4-6-15(14)19/h3-10,12,16-17,20-21H,1-2H3/t12-,16-,17-/m0/s1
InChIKeySCHHQSDKLXCQRF-ZLIFDBKOSA-N
MW297.35 g/mol
LogP2.44
Rot. Bonds1

About [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone

[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone (PubChem CID 15781462) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
PubChem CID15781462
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2c3ccccc3[C@H](O)[C@@H](O)[C@@H]2C)cc1
InChIInChI=1S/C18H19NO3/c1-11-7-9-13(10-8-11)18(22)19-12(2)16(20)17(21)14-5-3-4-6-15(14)19/h3-10,12,16-17,20-21H,1-2H3/t12-,16-,17-/m0/s1
InChIKeySCHHQSDKLXCQRF-ZLIFDBKOSA-N
XLogP2.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone (CID 15781462) is [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2c3ccccc3[C@H](O)[C@@H](O)[C@@H]2C)cc1.
What is the InChIKey of [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is SCHHQSDKLXCQRF-ZLIFDBKOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-7-9-13(10-8-11)18(22)19-12(2)16(20)17(21)14-5-3-4-6-15(14)19/h3-10,12,16-17,20-21H,1-2H3/t12-,16-,17-/m0/s1.
What are the key properties of [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone?
[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 297.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 15781462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).