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

C39H52N6O7 — CID 134394777

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

N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide (PubChem CID 134394777) has the molecular formula C39H52N6O7 and a molecular weight of 716.88 g/mol. Its IUPAC name is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide
• PubChem CID: 134394777
• Molecular Formula: C39H52N6O7
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.39
• IUPAC Name: N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide
• SMILES: COc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(C)CCNCCc5ccc(O)c6c5OCC(=O)N6)c4)CC3)C2)c1
• InChI: InChI=1S/C39H52N6O7/c1-43(19-16-40-14-8-31-6-7-33(46)37-38(31)51-27-35(47)42-37)36(48)11-22-50-21-10-29-4-3-5-30(24-29)26-44-17-12-39(13-18-44)28-45(20-23-52-39)34-25-32(49-2)9-15-41-34/h3-7,9,15,24-25,40,46H,8,10-14,16-23,26-28H2,1-2H3,(H,42,47)
• InChIKey: AOZNBWMYLBUSFB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 137.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	3.24
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-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide?

The IUPAC name of N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide (CID 134394777) is N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide.

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

The canonical SMILES for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide is COc1ccnc(N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(C)CCNCCc5ccc(O)c6c5OCC(=O)N6)c4)CC3)C2)c1.

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

The InChIKey is AOZNBWMYLBUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O7/c1-43(19-16-40-14-8-31-6-7-33(46)37-38(31)51-27-35(47)42-37)36(48)11-22-50-21-10-29-4-3-5-30(24-29)26-44-17-12-39(13-18-44)28-45(20-23-52-39)34-25-32(49-2)9-15-41-34/h3-7,9,15,24-25,40,46H,8,10-14,16-23,26-28H2,1-2H3,(H,42,47).

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

N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide has a molecular weight of 716.88 g/mol, XLogP of 3.24, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-3-[2-[3-[[4-(4-methoxy-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-methylpropanamide is sourced from PubChem (CID 134394777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).