[4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane

C32H32N4O5 — CID 145136180

About [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane

[4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane (PubChem CID 145136180) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane.

Molecular Properties

• Compound Name: [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane
• PubChem CID: 145136180
• Molecular Formula: C32H32N4O5
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.24
• IUPAC Name: [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane
• SMILES: CC.NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H26N4O5.C2H6/c31-26-11-12-33(18-29(26)39-30(35)20-7-9-23(10-8-20)34(36)37)17-19-5-6-22-15-32-16-25(24(22)13-19)28-14-21-3-1-2-4-27(21)38-28;1-2/h1-10,13-16,26,29H,11-12,17-18,31H2;1-2H3
• InChIKey: MCOKPKLPGGZHEN-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 124.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane?

The IUPAC name of [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane (CID 145136180) is [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane.

What is the SMILES notation for [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane?

The canonical SMILES for [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane is CC.NC1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane?

The InChIKey is MCOKPKLPGGZHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5.C2H6/c31-26-11-12-33(18-29(26)39-30(35)20-7-9-23(10-8-20)34(36)37)17-19-5-6-22-15-32-16-25(24(22)13-19)28-14-21-3-1-2-4-27(21)38-28;1-2/h1-10,13-16,26,29H,11-12,17-18,31H2;1-2H3.

What are the key properties of [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane?

[4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane has a molecular weight of 552.63 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate;ethane is sourced from PubChem (CID 145136180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).