[4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid

C38H42N2O7 — CID 44522712

IUPAC[4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid
SMILESCC[C@H]1CN(CCCC(=O)c2ccccc2)CC[C@H]1CCCc1ccnc2ccc(OC(=O)c3ccccc3)cc12.O=C(O)C(=O)O
InChIInChI=1S/C36H40N2O3.C2H2O4/c1-2-27-26-38(23-10-17-35(39)30-11-5-3-6-12-30)24-21-28(27)15-9-16-29-20-22-37-34-19-18-32(25-33(29)34)41-36(40)31-13-7-4-8-14-31;3-1(4)2(5)6/h3-8,11-14,18-20,22,25,27-28H,2,9-10,15-17,21,23-24,26H2,1H3;(H,3,4)(H,5,6)/t27-,28+;/m0./s1
InChIKeyVUAYKHAHXZSEEH-DUZWKJOOSA-N
MW638.76 g/mol
LogP6.94
Rot. Bonds12

About [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid

[4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid (PubChem CID 44522712) has the molecular formula C38H42N2O7 and a molecular weight of 638.76 g/mol. Its IUPAC name is [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid.

Molecular Properties

Compound Name[4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid
PubChem CID44522712
Molecular FormulaC38H42N2O7
Molecular Weight638.76 g/mol
Exact Mass638.30
IUPAC Name[4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid
SMILESCC[C@H]1CN(CCCC(=O)c2ccccc2)CC[C@H]1CCCc1ccnc2ccc(OC(=O)c3ccccc3)cc12.O=C(O)C(=O)O
InChIInChI=1S/C36H40N2O3.C2H2O4/c1-2-27-26-38(23-10-17-35(39)30-11-5-3-6-12-30)24-21-28(27)15-9-16-29-20-22-37-34-19-18-32(25-33(29)34)41-36(40)31-13-7-4-8-14-31;3-1(4)2(5)6/h3-8,11-14,18-20,22,25,27-28H,2,9-10,15-17,21,23-24,26H2,1H3;(H,3,4)(H,5,6)/t27-,28+;/m0./s1
InChIKeyVUAYKHAHXZSEEH-DUZWKJOOSA-N
XLogP6.94
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid?
The IUPAC name of [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid (CID 44522712) is [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid.
What is the SMILES notation for [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid?
The canonical SMILES for [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid is CC[C@H]1CN(CCCC(=O)c2ccccc2)CC[C@H]1CCCc1ccnc2ccc(OC(=O)c3ccccc3)cc12.O=C(O)C(=O)O.
What is the InChIKey of [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid?
The InChIKey is VUAYKHAHXZSEEH-DUZWKJOOSA-N. The full InChI is InChI=1S/C36H40N2O3.C2H2O4/c1-2-27-26-38(23-10-17-35(39)30-11-5-3-6-12-30)24-21-28(27)15-9-16-29-20-22-37-34-19-18-32(25-33(29)34)41-36(40)31-13-7-4-8-14-31;3-1(4)2(5)6/h3-8,11-14,18-20,22,25,27-28H,2,9-10,15-17,21,23-24,26H2,1H3;(H,3,4)(H,5,6)/t27-,28+;/m0./s1.
What are the key properties of [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid?
[4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid has a molecular weight of 638.76 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3R,4R)-3-ethyl-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]propyl]quinolin-6-yl] benzoate;oxalic acid is sourced from PubChem (CID 44522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).