(E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide

C29H34N4O5 — CID 67095660

IUPAC(E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide
SMILESCN(C(=O)CCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H30N4O.C4H4O4/c1-27(23-12-13-24-21(20-23)8-7-14-26-24)25(30)11-5-6-15-28-16-18-29(19-17-28)22-9-3-2-4-10-22;5-3(6)1-2-4(7)8/h2-4,7-10,12-14,20H,5-6,11,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGALFZHJIYNWOFK-WLHGVMLRSA-N
MW518.61 g/mol
LogP3.90
Rot. Bonds9

About (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide

(E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide (PubChem CID 67095660) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide
PubChem CID67095660
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide
SMILESCN(C(=O)CCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H30N4O.C4H4O4/c1-27(23-12-13-24-21(20-23)8-7-14-26-24)25(30)11-5-6-15-28-16-18-29(19-17-28)22-9-3-2-4-10-22;5-3(6)1-2-4(7)8/h2-4,7-10,12-14,20H,5-6,11,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGALFZHJIYNWOFK-WLHGVMLRSA-N
XLogP3.90
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylbutanamide
CID 45136832
phenyl-[4-(3-quinolin-6-yloxypropyl)piperazin-1-yl]methanone
CID 45272100
4-(2-quinolin-6-ylethyl)piperazine-1-carboxylic acid
CID 118666820
4-phenyl-N-(2-quinolin-6-yloxyethyl)piperazine-1-carboxamide
CID 112975814
but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline
CID 70532040
[4-(2-aminoethyl)piperazin-1-yl]-quinolin-6-ylmethanone
CID 62850573
N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844
4-(4-methoxybutyl)-N-quinolin-6-ylpiperazine-1-carboxamide
CID 72885784
N-quinolin-3-yl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
CID 162787974
5-[4-(3-cyanophenyl)piperazin-1-yl]-N-quinolin-3-ylpentanamide
CID 162787940
N-methyl-4-piperazin-1-yl-N-pyridin-3-ylbutanamide
CID 115178480
ethane;quinoline-6-carboxylic acid
CID 91364452

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide?
The IUPAC name of (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide (CID 67095660) is (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide is CN(C(=O)CCCCN1CCN(c2ccccc2)CC1)c1ccc2ncccc2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide?
The InChIKey is GALFZHJIYNWOFK-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H30N4O.C4H4O4/c1-27(23-12-13-24-21(20-23)8-7-14-26-24)25(30)11-5-6-15-28-16-18-29(19-17-28)22-9-3-2-4-10-22;5-3(6)1-2-4(7)8/h2-4,7-10,12-14,20H,5-6,11,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide?
(E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide has a molecular weight of 518.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-methyl-5-(4-phenylpiperazin-1-yl)-N-quinolin-6-ylpentanamide is sourced from PubChem (CID 67095660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).