[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride

C18H25ClN2O2 — CID 163334679

IUPAC[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
SMILESCl.N[C@H]1CC[C@H](C(=O)N2CC=C(c3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C18H24N2O2.ClH/c19-16-7-6-15(12-17(16)21)18(22)20-10-8-14(9-11-20)13-4-2-1-3-5-13;/h1-5,8,15-17,21H,6-7,9-12,19H2;1H/t15-,16-,17-;/m0./s1
InChIKeyRLEFOVZDUMDUJG-FRKSIBALSA-N
MW336.86 g/mol
LogP2.21
Rot. Bonds2

About [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride

[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride (PubChem CID 163334679) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
PubChem CID163334679
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
SMILESCl.N[C@H]1CC[C@H](C(=O)N2CC=C(c3ccccc3)CC2)C[C@@H]1O
InChIInChI=1S/C18H24N2O2.ClH/c19-16-7-6-15(12-17(16)21)18(22)20-10-8-14(9-11-20)13-4-2-1-3-5-13;/h1-5,8,15-17,21H,6-7,9-12,19H2;1H/t15-,16-,17-;/m0./s1
InChIKeyRLEFOVZDUMDUJG-FRKSIBALSA-N
XLogP2.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,3R,4R)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride
CID 155938938
(3-aminocyclopentyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;ethane
CID 143163887
trans-(1S,2S)-N-hydroxy-2-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 86598266
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-pyrrolidin-2-ylmethanone
CID 60715502
[1-[(2R)-oxolane-2-carbonyl]piperidin-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 125177029
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26877456
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
CID 171710143
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170504592
2-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977486
3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 122176819
(4-aminocyclohexyl)-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 172894832
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride?
The IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride (CID 163334679) is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride?
The canonical SMILES for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride is Cl.N[C@H]1CC[C@H](C(=O)N2CC=C(c3ccccc3)CC2)C[C@@H]1O.
What is the InChIKey of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride?
The InChIKey is RLEFOVZDUMDUJG-FRKSIBALSA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c19-16-7-6-15(12-17(16)21)18(22)20-10-8-14(9-11-20)13-4-2-1-3-5-13;/h1-5,8,15-17,21H,6-7,9-12,19H2;1H/t15-,16-,17-;/m0./s1.
What are the key properties of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride?
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 163334679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).