[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate

C42H47N5O6S — CID 129186465

About [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate

[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate (PubChem CID 129186465) has the molecular formula C42H47N5O6S and a molecular weight of 749.93 g/mol. Its IUPAC name is [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
• PubChem CID: 129186465
• Molecular Formula: C42H47N5O6S
• Molecular Weight: 749.93 g/mol
• Exact Mass: 749.32
• IUPAC Name: [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
• SMILES: O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)CCc3ccccc32)s1
• InChI: InChI=1S/C42H47N5O6S/c48-35-15-13-32(33-14-17-38(50)46-39(33)35)36(49)25-43-21-6-7-22-44-40(51)37-16-12-31(54-37)24-45-42(20-18-29-10-4-5-11-34(29)42)41(52)53-30-19-23-47(27-30)26-28-8-2-1-3-9-28/h1-5,8-17,30,36,43,45,48-49H,6-7,18-27H2,(H,44,51)(H,46,50)/t30-,36+,42?/m1/s1
• InChIKey: GHGFLZVYHQGORP-QPKJGZFTSA-N
• XLogP: 4.88
• TPSA: 156.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.93
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?

The IUPAC name of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate (CID 129186465) is [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate.

What is the SMILES notation for [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?

The canonical SMILES for [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate is O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)CCc3ccccc32)s1.

What is the InChIKey of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?

The InChIKey is GHGFLZVYHQGORP-QPKJGZFTSA-N. The full InChI is InChI=1S/C42H47N5O6S/c48-35-15-13-32(33-14-17-38(50)46-39(33)35)36(49)25-43-21-6-7-22-44-40(51)37-16-12-31(54-37)24-45-42(20-18-29-10-4-5-11-34(29)42)41(52)53-30-19-23-47(27-30)26-28-8-2-1-3-9-28/h1-5,8-17,30,36,43,45,48-49H,6-7,18-27H2,(H,44,51)(H,46,50)/t30-,36+,42?/m1/s1.

What are the key properties of [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate?

[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 749.93 g/mol, XLogP of 4.88, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 129186465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).