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

C41H45NO11 — CID 158906697

IUPAC2-[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
SMILESCOC1=C(OC)C(=O)C(Cc2ccc(CC(=O)N3CCCCC3)cc2)=C(C)C1=O.COC1=C(OC)C(=O)C(Cc2ccc(CC(=O)O)cc2)=C(C)C1=O
InChIInChI=1S/C23H27NO5.C18H18O6/c1-15-18(21(27)23(29-3)22(28-2)20(15)26)13-16-7-9-17(10-8-16)14-19(25)24-11-5-4-6-12-24;1-10-13(16(22)18(24-3)17(23-2)15(10)21)8-11-4-6-12(7-5-11)9-14(19)20/h7-10H,4-6,11-14H2,1-3H3;4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyJGDCZOODNXNISS-UHFFFAOYSA-N
MW727.81 g/mol
LogP4.59
Rot. Bonds12

About 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

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 (PubChem CID 158906697) has the molecular formula C41H45NO11 and a molecular weight of 727.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158906697
Molecular FormulaC41H45NO11
Molecular Weight727.81 g/mol
Exact Mass727.30
IUPAC Name2-[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
SMILESCOC1=C(OC)C(=O)C(Cc2ccc(CC(=O)N3CCCCC3)cc2)=C(C)C1=O.COC1=C(OC)C(=O)C(Cc2ccc(CC(=O)O)cc2)=C(C)C1=O
InChIInChI=1S/C23H27NO5.C18H18O6/c1-15-18(21(27)23(29-3)22(28-2)20(15)26)13-16-7-9-17(10-8-16)14-19(25)24-11-5-4-6-12-24;1-10-13(16(22)18(24-3)17(23-2)15(10)21)8-11-4-6-12(7-5-11)9-14(19)20/h7-10H,4-6,11-14H2,1-3H3;4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyJGDCZOODNXNISS-UHFFFAOYSA-N
XLogP4.59
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.81
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
2-(4-methoxy-3-propan-2-ylphenyl)-1-piperidin-1-ylethanone
CID 110767571
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=C(OC)C(=O)C(Cc2ccc(CC(=O)N3CCCCC3)cc2)=C(C)C1=O.COC1=C(OC)C(=O)C(Cc2ccc(CC(=O)O)cc2)=C(C)C1=O.
What is the InChIKey of 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?
The InChIKey is JGDCZOODNXNISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5.C18H18O6/c1-15-18(21(27)23(29-3)22(28-2)20(15)26)13-16-7-9-17(10-8-16)14-19(25)24-11-5-4-6-12-24;1-10-13(16(22)18(24-3)17(23-2)15(10)21)8-11-4-6-12(7-5-11)9-14(19)20/h7-10H,4-6,11-14H2,1-3H3;4-7H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 727.81 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158906697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).