[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone

C16H22N2O2 — CID 102739427

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
SMILESNc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1O
InChIInChI=1S/C16H22N2O2/c17-13-8-7-12(10-15(13)19)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14,19H,1-6,9,17H2/t11-,14-/m1/s1
InChIKeyFYUMPRXEBNRTDV-BXUZGUMPSA-N
MW274.36 g/mol
LogP2.77
Rot. Bonds1

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone (PubChem CID 102739427) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
PubChem CID102739427
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
SMILESNc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1O
InChIInChI=1S/C16H22N2O2/c17-13-8-7-12(10-15(13)19)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14,19H,1-6,9,17H2/t11-,14-/m1/s1
InChIKeyFYUMPRXEBNRTDV-BXUZGUMPSA-N
XLogP2.77
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
(2-cyclohexylpyrrolidin-1-yl)-(3,5-diaminophenyl)methanone
CID 61108376
(4-amino-3-hydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107073768
1-(4-amino-3-hydroxybenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 107074446
(4-amino-3-hydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107075186
(4-amino-3-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107075139
(2-cyclopentylpyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027342
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone (CID 102739427) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone is Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)cc1O.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone?
The InChIKey is FYUMPRXEBNRTDV-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-13-8-7-12(10-15(13)19)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14,19H,1-6,9,17H2/t11-,14-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone is sourced from PubChem (CID 102739427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).