(Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide

C26H32ClN3O5 — CID 24832153

About (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide

(Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (PubChem CID 24832153) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
• PubChem CID: 24832153
• Molecular Formula: C26H32ClN3O5
• Molecular Weight: 502.01 g/mol
• Exact Mass: 501.20
• IUPAC Name: (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
• SMILES: CCCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C22H28ClN3O.C4H4O4/c1-3-4-12-24-13-22(27)25-21-7-5-6-18-19(14-26(2)15-20(18)21)16-8-10-17(23)11-9-16;5-3(6)1-2-4(7)8/h5-11,19,24H,3-4,12-15H2,1-2H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: OPFALQCIXQCSEQ-BTJKTKAUSA-N
• XLogP: 3.96
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.01
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?

The IUPAC name of (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide (CID 24832153) is (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?

The canonical SMILES for (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is CCCCNCC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?

The InChIKey is OPFALQCIXQCSEQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H28ClN3O.C4H4O4/c1-3-4-12-24-13-22(27)25-21-7-5-6-18-19(14-26(2)15-20(18)21)16-8-10-17(23)11-9-16;5-3(6)1-2-4(7)8/h5-11,19,24H,3-4,12-15H2,1-2H3,(H,25,27);1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide?

(Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide has a molecular weight of 502.01 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;2-(butylamino)-N-[4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide is sourced from PubChem (CID 24832153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).