1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride

C44H55ClN6O6 — CID 160720234

IUPAC1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride
SMILESCOc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)Cc2ccc(C)nc2)cc1.COc1ccc([C@@H]2CCN(C(C)=O)C[C@H]2N)cc1.Cc1ccc(N=C=O)cn1.Cl
InChIInChI=1S/C23H28N2O3.C14H20N2O2.C7H6N2O.ClH/c1-16-4-5-18(14-24-16)12-21(27)13-20-15-25(17(2)26)11-10-23(20)19-6-8-22(28-3)9-7-19;1-10(17)16-8-7-13(14(15)9-16)11-3-5-12(18-2)6-4-11;1-6-2-3-7(4-8-6)9-5-10;/h4-9,14,20,23H,10-13,15H2,1-3H3;3-6,13-14H,7-9,15H2,1-2H3;2-4H,1H3;1H/t20-,23?;13-,14+;;/m10../s1
InChIKeyUUZKZUOSXNACBE-RXGFIAMDSA-N
MW799.41 g/mol
LogP6.69
Rot. Bonds9

About 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride

1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride (PubChem CID 160720234) has the molecular formula C44H55ClN6O6 and a molecular weight of 799.41 g/mol. Its IUPAC name is 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride
PubChem CID160720234
Molecular FormulaC44H55ClN6O6
Molecular Weight799.41 g/mol
Exact Mass798.39
IUPAC Name1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride
SMILESCOc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)Cc2ccc(C)nc2)cc1.COc1ccc([C@@H]2CCN(C(C)=O)C[C@H]2N)cc1.Cc1ccc(N=C=O)cn1.Cl
InChIInChI=1S/C23H28N2O3.C14H20N2O2.C7H6N2O.ClH/c1-16-4-5-18(14-24-16)12-21(27)13-20-15-25(17(2)26)11-10-23(20)19-6-8-22(28-3)9-7-19;1-10(17)16-8-7-13(14(15)9-16)11-3-5-12(18-2)6-4-11;1-6-2-3-7(4-8-6)9-5-10;/h4-9,14,20,23H,10-13,15H2,1-3H3;3-6,13-14H,7-9,15H2,1-2H3;2-4H,1H3;1H/t20-,23?;13-,14+;;/m10../s1
InChIKeyUUZKZUOSXNACBE-RXGFIAMDSA-N
XLogP6.69
TPSA157.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.41
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride with MolForge

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Related Compounds

1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one
CID 162196869
tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 161142498
1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 157133673
1-[1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)urea
CID 134347520
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 94149813
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
1-[2-(4-methoxyphenyl)-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanone
CID 110109739
[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 97422474
4-N-[(4-methoxyphenyl)methyl]-1-N-[(6-methyl-3-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 154839476
1-[(4-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 166834877
1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride
CID 157071295
1-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]ethanone
CID 134601157

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride?
The IUPAC name of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride (CID 160720234) is 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride.
What is the SMILES notation for 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride?
The canonical SMILES for 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride is COc1ccc(C2CCN(C(C)=O)C[C@H]2CC(=O)Cc2ccc(C)nc2)cc1.COc1ccc([C@@H]2CCN(C(C)=O)C[C@H]2N)cc1.Cc1ccc(N=C=O)cn1.Cl.
What is the InChIKey of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride?
The InChIKey is UUZKZUOSXNACBE-RXGFIAMDSA-N. The full InChI is InChI=1S/C23H28N2O3.C14H20N2O2.C7H6N2O.ClH/c1-16-4-5-18(14-24-16)12-21(27)13-20-15-25(17(2)26)11-10-23(20)19-6-8-22(28-3)9-7-19;1-10(17)16-8-7-13(14(15)9-16)11-3-5-12(18-2)6-4-11;1-6-2-3-7(4-8-6)9-5-10;/h4-9,14,20,23H,10-13,15H2,1-3H3;3-6,13-14H,7-9,15H2,1-2H3;2-4H,1H3;1H/t20-,23?;13-,14+;;/m10../s1.
What are the key properties of 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride?
1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride has a molecular weight of 799.41 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]-3-(6-methyl-3-pyridinyl)propan-2-one;1-[(3S,4S)-3-amino-4-(4-methoxyphenyl)piperidin-1-yl]ethanone;5-isocyanato-2-methylpyridine;hydrochloride is sourced from PubChem (CID 160720234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).