N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C43H59N7O6 — CID 134394573

About N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 134394573) has the molecular formula C43H59N7O6 and a molecular weight of 769.99 g/mol. Its IUPAC name is N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• PubChem CID: 134394573
• Molecular Formula: C43H59N7O6
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.45
• IUPAC Name: N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
• SMILES: CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCC5)c4)CC3)C2)n1
• InChI: InChI=1S/C43H59N7O6/c1-2-35-13-19-45-42(46-35)49-24-27-56-43(31-49)16-21-48(22-17-43)29-33-7-5-6-32(28-33)14-25-54-26-15-39(53)50(36-8-3-4-9-36)23-20-44-18-12-34-10-11-37(51)40-41(34)55-30-38(52)47-40/h5-7,10-11,13,19,28,36,44,51H,2-4,8-9,12,14-18,20-27,29-31H2,1H3,(H,47,52)
• InChIKey: RQYXHKBHLXRCLH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 141.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The IUPAC name of N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 134394573) is N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

What is the SMILES notation for N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The canonical SMILES for N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is CCc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)C5CCCC5)c4)CC3)C2)n1.

What is the InChIKey of N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

The InChIKey is RQYXHKBHLXRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N7O6/c1-2-35-13-19-45-42(46-35)49-24-27-56-43(31-49)16-21-48(22-17-43)29-33-7-5-6-32(28-33)14-25-54-26-15-39(53)50(36-8-3-4-9-36)23-20-44-18-12-34-10-11-37(51)40-41(34)55-30-38(52)47-40/h5-7,10-11,13,19,28,36,44,51H,2-4,8-9,12,14-18,20-27,29-31H2,1H3,(H,47,52).

What are the key properties of N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?

N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 769.99 g/mol, XLogP of 4.50, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[2-[3-[[4-(4-ethylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 134394573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).