[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium

C26H35N3O6P+ — CID 118255999

About [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium

[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium (PubChem CID 118255999) has the molecular formula C26H35N3O6P+ and a molecular weight of 516.56 g/mol. Its IUPAC name is [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium
• PubChem CID: 118255999
• Molecular Formula: C26H35N3O6P+
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium
• SMILES: CCN(c1cc(O[P+](=O)O)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
• InChI: InChI=1S/C26H34N3O6P/c1-4-29(18-9-11-34-12-10-18)24-14-19(35-36(32)33)13-22(16(24)2)25(30)27-15-23-21-8-6-5-7-20(21)17(3)28-26(23)31/h13-14,18H,4-12,15H2,1-3H3,(H2-,27,28,30,31,32,33)/p+1
• InChIKey: HJCSHTFECLNXMQ-UHFFFAOYSA-O
• XLogP: 3.83
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium?

The IUPAC name of [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium (CID 118255999) is [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium.

What is the SMILES notation for [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium?

The canonical SMILES for [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium is CCN(c1cc(O[P+](=O)O)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1.

What is the InChIKey of [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium?

The InChIKey is HJCSHTFECLNXMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N3O6P/c1-4-29(18-9-11-34-12-10-18)24-14-19(35-36(32)33)13-22(16(24)2)25(30)27-15-23-21-8-6-5-7-20(21)17(3)28-26(23)31/h13-14,18H,4-12,15H2,1-3H3,(H2-,27,28,30,31,32,33)/p+1.

What are the key properties of [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium?

[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium has a molecular weight of 516.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methylcarbamoyl]phenoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 118255999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).