2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C30H33NO6 — CID 22325285

IUPAC2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(Cc2ccc(CCC(=O)N3CCC(O)(c4ccccc4)CC3)cc2)=C(C)C1=O
InChIInChI=1S/C30H33NO6/c1-20-24(27(34)29(37-3)28(36-2)26(20)33)19-22-11-9-21(10-12-22)13-14-25(32)31-17-15-30(35,16-18-31)23-7-5-4-6-8-23/h4-12,35H,13-19H2,1-3H3
InChIKeyCGKOYCGAWFCJAU-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.64
Rot. Bonds8

About 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 22325285) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID22325285
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(Cc2ccc(CCC(=O)N3CCC(O)(c4ccccc4)CC3)cc2)=C(C)C1=O
InChIInChI=1S/C30H33NO6/c1-20-24(27(34)29(37-3)28(36-2)26(20)33)19-22-11-9-21(10-12-22)13-14-25(32)31-17-15-30(35,16-18-31)23-7-5-4-6-8-23/h4-12,35H,13-19H2,1-3H3
InChIKeyCGKOYCGAWFCJAU-UHFFFAOYSA-N
XLogP3.64
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]acetic acid;2,3-dimethoxy-5-methyl-6-[[4-(2-oxo-2-piperidin-1-ylethyl)phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 158906697
1-[3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
CID 20633282
methyl 3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropanoate
CID 134069306
(Z)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-5-(4-methoxyphenyl)-3-phenylpent-2-en-1-one
CID 126494939
4-benzyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 22241020
1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 74231837
1-[4-(dimethylamino)-4-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 166689549
4-[(4-fluorophenyl)methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 22240726
3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
CID 45172603
3-cyclohexyl-1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one
CID 110185891
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 22325285) is 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(Cc2ccc(CCC(=O)N3CCC(O)(c4ccccc4)CC3)cc2)=C(C)C1=O.
What is the InChIKey of 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CGKOYCGAWFCJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-20-24(27(34)29(37-3)28(36-2)26(20)33)19-22-11-9-21(10-12-22)13-14-25(32)31-17-15-30(35,16-18-31)23-7-5-4-6-8-23/h4-12,35H,13-19H2,1-3H3.
What are the key properties of 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 503.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-hydroxy-4-phenylpiperidin-1-yl)-3-oxopropyl]phenyl]methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 22325285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).