1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

C44H60N4O7 — CID 23902033

About 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (PubChem CID 23902033) has the molecular formula C44H60N4O7 and a molecular weight of 756.98 g/mol. Its IUPAC name is 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
• PubChem CID: 23902033
• Molecular Formula: C44H60N4O7
• Molecular Weight: 756.98 g/mol
• Exact Mass: 756.45
• IUPAC Name: 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
• SMILES: CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C44H60N4O7/c1-6-55-36-18-20-39-33(26-36)27-38(45-22-7-8-25-49)42(52)48(39)34-17-19-40-37(28-34)44(54,43(53)47(40)24-21-31(4)13-9-12-30(2)3)32(5)14-10-16-41(51)46-23-11-15-35(46)29-50/h10,12,14,17-21,26,28,32,35,38,45,49-50,54H,6-9,11,13,15-16,22-25,27,29H2,1-5H3/b14-10+,31-21+/t32-,35+,38?,44+/m1/s1
• InChIKey: BFXVJIYWHVXHGR-CNJAPRFFSA-N
• XLogP: 5.83
• TPSA: 142.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.98
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The IUPAC name of 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (CID 23902033) is 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The canonical SMILES for 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2C/C=C(\C)CCC=C(C)C.

What is the InChIKey of 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

The InChIKey is BFXVJIYWHVXHGR-CNJAPRFFSA-N. The full InChI is InChI=1S/C44H60N4O7/c1-6-55-36-18-20-39-33(26-36)27-38(45-22-7-8-25-49)42(52)48(39)34-17-19-40-37(28-34)44(54,43(53)47(40)24-21-31(4)13-9-12-30(2)3)32(5)14-10-16-41(51)46-23-11-15-35(46)29-50/h10,12,14,17-21,26,28,32,35,38,45,49-50,54H,6-9,11,13,15-16,22-25,27,29H2,1-5H3/b14-10+,31-21+/t32-,35+,38?,44+/m1/s1.

What are the key properties of 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?

1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one has a molecular weight of 756.98 g/mol, XLogP of 5.83, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-5-yl]-6-ethoxy-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23902033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).