3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne

C34H34ClN3O6 — CID 158079589

IUPAC3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne
SMILESCC#CCOOOO.COc1nc2ccc(C#N)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H28ClN3O2.C4H6O4/c1-36-29-26(18-24-17-22(19-32)7-12-27(24)33-29)28(23-8-10-25(31)11-9-23)30(35)13-15-34(16-14-30)20-21-5-3-2-4-6-21;1-2-3-4-6-8-7-5/h2-12,17-18,28,35H,13-16,20H2,1H3;5H,4H2,1H3
InChIKeyFMUCLAXZZRSQEV-UHFFFAOYSA-N
MW616.11 g/mol
LogP6.29
Rot. Bonds9

About 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne

3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne (PubChem CID 158079589) has the molecular formula C34H34ClN3O6 and a molecular weight of 616.11 g/mol. Its IUPAC name is 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne.

Molecular Properties

Compound Name3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne
PubChem CID158079589
Molecular FormulaC34H34ClN3O6
Molecular Weight616.11 g/mol
Exact Mass615.21
IUPAC Name3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne
SMILESCC#CCOOOO.COc1nc2ccc(C#N)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H28ClN3O2.C4H6O4/c1-36-29-26(18-24-17-22(19-32)7-12-27(24)33-29)28(23-8-10-25(31)11-9-23)30(35)13-15-34(16-14-30)20-21-5-3-2-4-6-21;1-2-3-4-6-8-7-5/h2-12,17-18,28,35H,13-16,20H2,1H3;5H,4H2,1H3
InChIKeyFMUCLAXZZRSQEV-UHFFFAOYSA-N
XLogP6.29
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.11
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-3-methyl-6-naphthalen-1-yl-1,3-oxazinane
CID 59805724
1-benzyl-4-[bis[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 11497364
4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-2-[(2,4-difluorophenyl)methyl]piperidin-4-ol;methane
CID 157401844
4-(1-benzylpiperidin-4-yl)oxy-2-methylquinoline-6-carbonitrile
CID 70274027
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
1-[(4-cyanophenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 44768233
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
CID 68967376
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
3-[(1-benzylpiperidin-4-yl)amino]-4-fluorobenzonitrile
CID 21015031
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
CID 42867890

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne?
The IUPAC name of 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne (CID 158079589) is 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne.
What is the SMILES notation for 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne?
The canonical SMILES for 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne is CC#CCOOOO.COc1nc2ccc(C#N)cc2cc1C(c1ccc(Cl)cc1)C1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne?
The InChIKey is FMUCLAXZZRSQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2.C4H6O4/c1-36-29-26(18-24-17-22(19-32)7-12-27(24)33-29)28(23-8-10-25(31)11-9-23)30(35)13-15-34(16-14-30)20-21-5-3-2-4-6-21;1-2-3-4-6-8-7-5/h2-12,17-18,28,35H,13-16,20H2,1H3;5H,4H2,1H3.
What are the key properties of 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne?
3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne has a molecular weight of 616.11 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-4-hydroxypiperidin-4-yl)-(4-chlorophenyl)methyl]-2-methoxyquinoline-6-carbonitrile;1-hydroperoxyperoxybut-2-yne is sourced from PubChem (CID 158079589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).