N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide

C32H33N3O5 — CID 23817632

About N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide (PubChem CID 23817632) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide.

Molecular Properties

• Compound Name: N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide
• PubChem CID: 23817632
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide
• SMILES: C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(C)c2ccc(N(C=O)c3ccccc3)cc21
• InChI: InChI=1S/C32H33N3O5/c1-22(9-8-14-30(38)34-19-24-11-7-6-10-23(24)17-27(34)20-36)32(40)28-18-26(15-16-29(28)33(2)31(32)39)35(21-37)25-12-4-3-5-13-25/h3-13,15-16,18,21-22,27,36,40H,14,17,19-20H2,1-2H3/b9-8+/t22-,27+,32+/m1/s1
• InChIKey: ZCCZQDMHUNKUBY-FAAQABAJSA-N
• XLogP: 3.67
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?

The IUPAC name of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide (CID 23817632) is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide.

What is the SMILES notation for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?

The canonical SMILES for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide is C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(C)c2ccc(N(C=O)c3ccccc3)cc21.

What is the InChIKey of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?

The InChIKey is ZCCZQDMHUNKUBY-FAAQABAJSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-22(9-8-14-30(38)34-19-24-11-7-6-10-23(24)17-27(34)20-36)32(40)28-18-26(15-16-29(28)33(2)31(32)39)35(21-37)25-12-4-3-5-13-25/h3-13,15-16,18,21-22,27,36,40H,14,17,19-20H2,1-2H3/b9-8+/t22-,27+,32+/m1/s1.

What are the key properties of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide has a molecular weight of 539.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide is sourced from PubChem (CID 23817632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).