1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

C46H51BrN6O6 — CID 23930143

About 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (PubChem CID 23930143) has the molecular formula C46H51BrN6O6 and a molecular weight of 863.85 g/mol. Its IUPAC name is 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
• PubChem CID: 23930143
• Molecular Formula: C46H51BrN6O6
• Molecular Weight: 863.85 g/mol
• Exact Mass: 862.31
• IUPAC Name: 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CCn3cc(C(CO)c4ccccc4)nn3)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C46H51BrN6O6/c1-3-59-37-18-20-42-34(25-37)26-40(48-21-8-10-23-54)44(56)53(42)36-16-11-13-32(24-36)28-52-43-19-17-35(47)27-39(43)46(58,45(52)57)31(2)12-7-9-22-51-29-41(49-50-51)38(30-55)33-14-5-4-6-15-33/h4-7,11-20,24-25,27,29,31,38,40,48,54-55,58H,3,8-10,21-23,26,28,30H2,1-2H3/b12-7+/t31-,38?,40?,46+/m0/s1
• InChIKey: NKAMXNAVJZRELB-LMZFJZLHSA-N
• XLogP: 6.53
• TPSA: 153.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.85
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (CID 23930143) is 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@@](O)([C@@H](C)/C=C/CCn3cc(C(CO)c4ccccc4)nn3)c3cc(Br)ccc32)c1.

What is the InChIKey of 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The InChIKey is NKAMXNAVJZRELB-LMZFJZLHSA-N. The full InChI is InChI=1S/C46H51BrN6O6/c1-3-59-37-18-20-42-34(25-37)26-40(48-21-8-10-23-54)44(56)53(42)36-16-11-13-32(24-36)28-52-43-19-17-35(47)27-39(43)46(58,45(52)57)31(2)12-7-9-22-51-29-41(49-50-51)38(30-55)33-14-5-4-6-15-33/h4-7,11-20,24-25,27,29,31,38,40,48,54-55,58H,3,8-10,21-23,26,28,30H2,1-2H3/b12-7+/t31-,38?,40?,46+/m0/s1.

What are the key properties of 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one has a molecular weight of 863.85 g/mol, XLogP of 6.53, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23930143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).