(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone

C16H21NO2 — CID 2839146

IUPAC(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(O)C2CCCCC21
InChIInChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2
InChIKeyFACYPGCUJNDXJS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.45
Rot. Bonds1

About (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone

(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone (PubChem CID 2839146) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone
PubChem CID2839146
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(O)C2CCCCC21
InChIInChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2
InChIKeyFACYPGCUJNDXJS-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone?
The IUPAC name of (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone (CID 2839146) is (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone.
What is the SMILES notation for (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone?
The canonical SMILES for (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone is O=C(c1ccccc1)N1CCC(O)C2CCCCC21.
What is the InChIKey of (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone?
The InChIKey is FACYPGCUJNDXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2.
What are the key properties of (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone?
(4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone has a molecular weight of 259.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-phenylmethanone is sourced from PubChem (CID 2839146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).