3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid

C28H40N2O6 — CID 144723154

IUPAC3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
SMILESCOc1cc(CC(=O)NCCCN(C)C)c(CC(=O)O)cc1C.COc1cc2c(cc1OC)C(C)C2
InChIInChI=1S/C17H26N2O4.C11H14O2/c1-12-8-13(11-17(21)22)14(9-15(12)23-4)10-16(20)18-6-5-7-19(2)3;1-7-4-8-5-10(12-2)11(13-3)6-9(7)8/h8-9H,5-7,10-11H2,1-4H3,(H,18,20)(H,21,22);5-7H,4H2,1-3H3
InChIKeyPOQCWZBNTBHTRC-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.60
Rot. Bonds11

About 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid

3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid (PubChem CID 144723154) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
PubChem CID144723154
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
SMILESCOc1cc(CC(=O)NCCCN(C)C)c(CC(=O)O)cc1C.COc1cc2c(cc1OC)C(C)C2
InChIInChI=1S/C17H26N2O4.C11H14O2/c1-12-8-13(11-17(21)22)14(9-15(12)23-4)10-16(20)18-6-5-7-19(2)3;1-7-4-8-5-10(12-2)11(13-3)6-9(7)8/h8-9H,5-7,10-11H2,1-4H3,(H,18,20)(H,21,22);5-7H,4H2,1-3H3
InChIKeyPOQCWZBNTBHTRC-UHFFFAOYSA-N
XLogP3.60
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid
CID 144723155
N-[3-(dimethylamino)propyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 95970771
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 110647716
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 110769484
N-[3-(dimethylamino)propyl]-2-(4-methoxy-2,3-dimethylphenyl)acetamide
CID 110769641
N-(2-aminoethyl)-2-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 98016358
(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2579268
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 16879285
N-[2-(dimethylamino)ethyl]-2-[2-methoxy-5-(methylamino)phenyl]acetamide
CID 10730419
N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 112991569
N'-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]propanediamide
CID 108944261
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(3-hydroxypropyl)acetamide
CID 125482427

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
The IUPAC name of 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid (CID 144723154) is 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid.
What is the SMILES notation for 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
The canonical SMILES for 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid is COc1cc(CC(=O)NCCCN(C)C)c(CC(=O)O)cc1C.COc1cc2c(cc1OC)C(C)C2.
What is the InChIKey of 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
The InChIKey is POQCWZBNTBHTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4.C11H14O2/c1-12-8-13(11-17(21)22)14(9-15(12)23-4)10-16(20)18-6-5-7-19(2)3;1-7-4-8-5-10(12-2)11(13-3)6-9(7)8/h8-9H,5-7,10-11H2,1-4H3,(H,18,20)(H,21,22);5-7H,4H2,1-3H3.
What are the key properties of 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid?
3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-7-methylbicyclo[4.2.0]octa-1,3,5-triene;2-[2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-4-methoxy-5-methylphenyl]acetic acid is sourced from PubChem (CID 144723154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).