1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid

C30H36N2O6 — CID 19108443

IUPAC1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid
SMILESCC(=O)N1CCCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H32N2O2.C4H4O4/c1-20(29)28-15-5-8-23-18-24(10-11-25(23)28)26(30)12-9-21-13-16-27(17-14-21)19-22-6-3-2-4-7-22;5-3(6)1-2-4(7)8/h2-4,6-7,10-11,18,21H,5,8-9,12-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMAWARJJOUDZFDZ-WLHGVMLRSA-N
MW520.63 g/mol
LogP4.57
Rot. Bonds8

About 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid

1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid (PubChem CID 19108443) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid
PubChem CID19108443
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid
SMILESCC(=O)N1CCCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H32N2O2.C4H4O4/c1-20(29)28-15-5-8-23-18-24(10-11-25(23)28)26(30)12-9-21-13-16-27(17-14-21)19-22-6-3-2-4-7-22;5-3(6)1-2-4(7)8/h2-4,6-7,10-11,18,21H,5,8-9,12-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMAWARJJOUDZFDZ-WLHGVMLRSA-N
XLogP4.57
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic 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

1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 19108439
3-(1-benzylpiperidin-4-yl)-1-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 46889354
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487
(3R)-N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-1-benzylpiperidine-3-carboxamide
CID 95351102
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
CID 139815100
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(3-acetylpiperidin-4-yl)propan-1-one
CID 174296543
1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 22980064
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-(methylamino)ethanone
CID 82118496

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid?
The IUPAC name of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid (CID 19108443) is 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid is CC(=O)N1CCCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid?
The InChIKey is MAWARJJOUDZFDZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H32N2O2.C4H4O4/c1-20(29)28-15-5-8-23-18-24(10-11-25(23)28)26(30)12-9-21-13-16-27(17-14-21)19-22-6-3-2-4-7-22;5-3(6)1-2-4(7)8/h2-4,6-7,10-11,18,21H,5,8-9,12-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid?
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid has a molecular weight of 520.63 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 19108443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).