(3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide

C55H58N4O6S — CID 145440116

About (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide

(3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide (PubChem CID 145440116) has the molecular formula C55H58N4O6S and a molecular weight of 903.16 g/mol. Its IUPAC name is (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide.

Molecular Properties

• Compound Name: (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide
• PubChem CID: 145440116
• Molecular Formula: C55H58N4O6S
• Molecular Weight: 903.16 g/mol
• Exact Mass: 902.41
• IUPAC Name: (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide
• SMILES: NC=O.O=C(OC1CCC2(CC1)CCN(Cc1ccccc1)CC2)C(c1ccccc1)c1cccc(-c2ccc(Cc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)s2)c1
• InChI: InChI=1S/C54H55N3O5S.CH3NO/c58-47-21-19-45(46-20-23-50(60)56-52(46)47)48(59)35-55-34-38-16-14-37(15-17-38)32-44-18-22-49(63-44)41-12-7-13-42(33-41)51(40-10-5-2-6-11-40)53(61)62-43-24-26-54(27-25-43)28-30-57(31-29-54)36-39-8-3-1-4-9-39;2-1-3/h1-23,33,43,48,51,55,58-59H,24-32,34-36H2,(H,56,60);1H,(H2,2,3)
• InChIKey: KCSCPZBPNVBPER-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 157.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.16
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide?

The IUPAC name of (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide (CID 145440116) is (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide.

What is the SMILES notation for (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide?

The canonical SMILES for (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide is NC=O.O=C(OC1CCC2(CC1)CCN(Cc1ccccc1)CC2)C(c1ccccc1)c1cccc(-c2ccc(Cc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)s2)c1.

What is the InChIKey of (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide?

The InChIKey is KCSCPZBPNVBPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55N3O5S.CH3NO/c58-47-21-19-45(46-20-23-50(60)56-52(46)47)48(59)35-55-34-38-16-14-37(15-17-38)32-44-18-22-49(63-44)41-12-7-13-42(33-41)51(40-10-5-2-6-11-40)53(61)62-43-24-26-54(27-25-43)28-30-57(31-29-54)36-39-8-3-1-4-9-39;2-1-3/h1-23,33,43,48,51,55,58-59H,24-32,34-36H2,(H,56,60);1H,(H2,2,3).

What are the key properties of (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide?

(3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide has a molecular weight of 903.16 g/mol, XLogP of 9.38, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide is sourced from PubChem (CID 145440116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).