[2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium

C33H46N5O5+ — CID 147679980

About [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium

[2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium (PubChem CID 147679980) has the molecular formula C33H46N5O5+ and a molecular weight of 592.76 g/mol. Its IUPAC name is [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium.

Molecular Properties

• Compound Name: [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium
• PubChem CID: 147679980
• Molecular Formula: C33H46N5O5+
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.35
• IUPAC Name: [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium
• SMILES: [H]/N=C/C(=C[NH2+]CC)c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCC2)c1
• InChI: InChI=1S/C33H45N5O5/c1-2-35-22-27(21-34)26-7-5-6-24(20-26)13-18-42-19-14-31(41)38(28-8-3-4-9-28)17-16-36-15-12-25-10-11-29(39)32-33(25)43-23-30(40)37-32/h5-7,10-11,20-22,28,34-36,39H,2-4,8-9,12-19,23H2,1H3,(H,37,40)/p+1/b27-22?,34-21+
• InChIKey: GOXWEMKXZOHEHK-SEKQWTRKSA-O
• XLogP: 2.85
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium?

The IUPAC name of [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium (CID 147679980) is [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium.

What is the SMILES notation for [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium?

The canonical SMILES for [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium is [H]/N=C/C(=C[NH2+]CC)c1cccc(CCOCCC(=O)N(CCNCCc2ccc(O)c3c2OCC(=O)N3)C2CCCC2)c1.

What is the InChIKey of [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium?

The InChIKey is GOXWEMKXZOHEHK-SEKQWTRKSA-O. The full InChI is InChI=1S/C33H45N5O5/c1-2-35-22-27(21-34)26-7-5-6-24(20-26)13-18-42-19-14-31(41)38(28-8-3-4-9-28)17-16-36-15-12-25-10-11-29(39)32-33(25)43-23-30(40)37-32/h5-7,10-11,20-22,28,34-36,39H,2-4,8-9,12-19,23H2,1H3,(H,37,40)/p+1/b27-22?,34-21+.

What are the key properties of [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium?

[2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium has a molecular weight of 592.76 g/mol, XLogP of 2.85, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[3-[cyclopentyl-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]-3-iminoprop-1-enyl]-ethylazanium is sourced from PubChem (CID 147679980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).