[7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate

C43H47N5O6 — CID 122697386

About [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate

[7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate (PubChem CID 122697386) has the molecular formula C43H47N5O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 122697386
• Molecular Formula: C43H47N5O6
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.35
• IUPAC Name: [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(CN2CCC3(CC2)CC(OC(=O)Nc2ccccc2-c2ccccc2)C3)cc1
• InChI: InChI=1S/C43H47N5O6/c1-47(24-21-44-27-38(50)34-15-17-37(49)40-35(34)16-18-39(51)46-40)41(52)31-13-11-29(12-14-31)28-48-22-19-43(20-23-48)25-32(26-43)54-42(53)45-36-10-6-5-9-33(36)30-7-3-2-4-8-30/h2-18,32,38,44,49-50H,19-28H2,1H3,(H,45,53)(H,46,51)/t38-/m0/s1
• InChIKey: OYXCWHZXHHTYCN-LHEWISCISA-N
• XLogP: 6.29
• TPSA: 147.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate (CID 122697386) is [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate is CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(CN2CCC3(CC2)CC(OC(=O)Nc2ccccc2-c2ccccc2)C3)cc1.

What is the InChIKey of [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is OYXCWHZXHHTYCN-LHEWISCISA-N. The full InChI is InChI=1S/C43H47N5O6/c1-47(24-21-44-27-38(50)34-15-17-37(49)40-35(34)16-18-39(51)46-40)41(52)31-13-11-29(12-14-31)28-48-22-19-43(20-23-48)25-32(26-43)54-42(53)45-36-10-6-5-9-33(36)30-7-3-2-4-8-30/h2-18,32,38,44,49-50H,19-28H2,1H3,(H,45,53)(H,46,51)/t38-/m0/s1.

What are the key properties of [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate?

[7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 729.88 g/mol, XLogP of 6.29, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-methylcarbamoyl]phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 122697386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).