2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid

C26H33N3O7 — CID 2855007

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid
SMILESCOc1ccc(CCNCC(=O)Nc2c3c(nc4c2CCC4)CCCC3)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O3.C2H2O4/c1-29-21-11-10-16(14-22(21)30-2)12-13-25-15-23(28)27-24-17-6-3-4-8-19(17)26-20-9-5-7-18(20)24;3-1(4)2(5)6/h10-11,14,25H,3-9,12-13,15H2,1-2H3,(H,26,27,28);(H,3,4)(H,5,6)
InChIKeyJUOFDQAXGHJXRJ-UHFFFAOYSA-N
MW499.56 g/mol
LogP2.39
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid

2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid (PubChem CID 2855007) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid
PubChem CID2855007
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid
SMILESCOc1ccc(CCNCC(=O)Nc2c3c(nc4c2CCC4)CCCC3)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O3.C2H2O4/c1-29-21-11-10-16(14-22(21)30-2)12-13-25-15-23(28)27-24-17-6-3-4-8-19(17)26-20-9-5-7-18(20)24;3-1(4)2(5)6/h10-11,14,25H,3-9,12-13,15H2,1-2H3,(H,26,27,28);(H,3,4)(H,5,6)
InChIKeyJUOFDQAXGHJXRJ-UHFFFAOYSA-N
XLogP2.39
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,5-dimethylphenyl)acetamide
CID 109002699
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 136641448
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
9-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-6-carboxamide
CID 6620100
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3226633
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109002692
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
2-[2-(4-methoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 109001188
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetamide
CID 28569763
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-oxo-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,5,8-trien-4-yl)acetamide
CID 91891609
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid (CID 2855007) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid is COc1ccc(CCNCC(=O)Nc2c3c(nc4c2CCC4)CCCC3)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid?
The InChIKey is JUOFDQAXGHJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C2H2O4/c1-29-21-11-10-16(14-22(21)30-2)12-13-25-15-23(28)27-24-17-6-3-4-8-19(17)26-20-9-5-7-18(20)24;3-1(4)2(5)6/h10-11,14,25H,3-9,12-13,15H2,1-2H3,(H,26,27,28);(H,3,4)(H,5,6).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid has a molecular weight of 499.56 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;oxalic acid is sourced from PubChem (CID 2855007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).