[[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid

C28H40N5O2P — CID 155204714

About [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid

[[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid (PubChem CID 155204714) has the molecular formula C28H40N5O2P and a molecular weight of 509.64 g/mol. Its IUPAC name is [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid.

Molecular Properties

• Compound Name: [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid
• PubChem CID: 155204714
• Molecular Formula: C28H40N5O2P
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.29
• IUPAC Name: [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid
• SMILES: O=C(NCP(O)CN1CCc2ccccc2C1)N1CCCC(N2CCN(Cc3ccccc3)CC2)C1
• InChI: InChI=1S/C28H40N5O2P/c34-28(29-22-36(35)23-31-14-12-25-9-4-5-10-26(25)20-31)33-13-6-11-27(21-33)32-17-15-30(16-18-32)19-24-7-2-1-3-8-24/h1-5,7-10,27,35H,6,11-23H2,(H,29,34)
• InChIKey: KHWXDEFCWGOUOU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 62.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid?

The IUPAC name of [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid (CID 155204714) is [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid.

What is the SMILES notation for [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid?

The canonical SMILES for [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid is O=C(NCP(O)CN1CCc2ccccc2C1)N1CCCC(N2CCN(Cc3ccccc3)CC2)C1.

What is the InChIKey of [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid?

The InChIKey is KHWXDEFCWGOUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N5O2P/c34-28(29-22-36(35)23-31-14-12-25-9-4-5-10-26(25)20-31)33-13-6-11-27(21-33)32-17-15-30(16-18-32)19-24-7-2-1-3-8-24/h1-5,7-10,27,35H,6,11-23H2,(H,29,34).

What are the key properties of [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid?

[[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid has a molecular weight of 509.64 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid is sourced from PubChem (CID 155204714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).