7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid

C26H33N3O7 — CID 53249133

IUPAC7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O3.C2H2O4/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20;3-1(4)2(5)6/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeyXMAQYICGLYMYIR-UHFFFAOYSA-N
MW499.56 g/mol
LogP2.72
Rot. Bonds8

About 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (PubChem CID 53249133) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.

Molecular Properties

Compound Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
PubChem CID53249133
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H31N3O3.C2H2O4/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20;3-1(4)2(5)6/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28);(H,3,4)(H,5,6)
InChIKeyXMAQYICGLYMYIR-UHFFFAOYSA-N
XLogP2.72
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (CID 53249133) is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.
What is the SMILES notation for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The canonical SMILES for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The InChIKey is XMAQYICGLYMYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C2H2O4/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20;3-1(4)2(5)6/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28);(H,3,4)(H,5,6).
What are the key properties of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid has a molecular weight of 499.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is sourced from PubChem (CID 53249133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).