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

C27H35N3O7 — CID 56681926

IUPAC7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESCOc1cc(C)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H33N3O3.C2H2O4/c1-19-5-9-23(24(17-19)30-2)28-14-12-27(13-15-28)11-3-4-16-31-21-8-6-20-7-10-25(29)26-22(20)18-21;3-1(4)2(5)6/h5-6,8-9,17-18H,3-4,7,10-16H2,1-2H3,(H,26,29);(H,3,4)(H,5,6)
InChIKeyKQNQOTGDSHLFFV-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.03
Rot. Bonds8

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

7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (PubChem CID 56681926) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.

Molecular Properties

Compound Name7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
PubChem CID56681926
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid
SMILESCOc1cc(C)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H33N3O3.C2H2O4/c1-19-5-9-23(24(17-19)30-2)28-14-12-27(13-15-28)11-3-4-16-31-21-8-6-20-7-10-25(29)26-22(20)18-21;3-1(4)2(5)6/h5-6,8-9,17-18H,3-4,7,10-16H2,1-2H3,(H,26,29);(H,3,4)(H,5,6)
InChIKeyKQNQOTGDSHLFFV-UHFFFAOYSA-N
XLogP3.03
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.03
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-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The IUPAC name of 7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid (CID 56681926) is 7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid.
What is the SMILES notation for 7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The canonical SMILES for 7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is COc1cc(C)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
The InChIKey is KQNQOTGDSHLFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.C2H2O4/c1-19-5-9-23(24(17-19)30-2)28-14-12-27(13-15-28)11-3-4-16-31-21-8-6-20-7-10-25(29)26-22(20)18-21;3-1(4)2(5)6/h5-6,8-9,17-18H,3-4,7,10-16H2,1-2H3,(H,26,29);(H,3,4)(H,5,6).
What are the key properties of 7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid?
7-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid has a molecular weight of 513.59 g/mol, XLogP of 3.03, 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-methoxy-4-methylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;oxalic acid is sourced from PubChem (CID 56681926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).