benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate

C47H56N6O8 — CID 134394838

About benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate

benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate (PubChem CID 134394838) has the molecular formula C47H56N6O8 and a molecular weight of 833.00 g/mol. Its IUPAC name is benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate
• PubChem CID: 134394838
• Molecular Formula: C47H56N6O8
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.42
• IUPAC Name: benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate
• SMILES: CN(CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ncccc2C(=O)OCc2ccccc2)CCO3)c1
• InChI: InChI=1S/C47H56N6O8/c1-51(24-21-48-30-41(55)37-12-14-40(54)44-38(37)13-15-42(56)50-44)43(57)17-27-59-26-16-34-9-5-10-36(29-34)31-52-22-18-47(19-23-52)33-53(25-28-61-47)45-39(11-6-20-49-45)46(58)60-32-35-7-3-2-4-8-35/h2-15,20,29,41,48,54-55H,16-19,21-28,30-33H2,1H3,(H,50,56)
• InChIKey: ULXQJVCFCDEYKB-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 169.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate?

The IUPAC name of benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate (CID 134394838) is benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate.

What is the SMILES notation for benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate?

The canonical SMILES for benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate is CN(CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2ncccc2C(=O)OCc2ccccc2)CCO3)c1.

What is the InChIKey of benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate?

The InChIKey is ULXQJVCFCDEYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N6O8/c1-51(24-21-48-30-41(55)37-12-14-40(54)44-38(37)13-15-42(56)50-44)43(57)17-27-59-26-16-34-9-5-10-36(29-34)31-52-22-18-47(19-23-52)33-53(25-28-61-47)45-39(11-6-20-49-45)46(58)60-32-35-7-3-2-4-8-35/h2-15,20,29,41,48,54-55H,16-19,21-28,30-33H2,1H3,(H,50,56).

What are the key properties of benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate?

benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate has a molecular weight of 833.00 g/mol, XLogP of 4.59, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[9-[[3-[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134394838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).