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

C38H36BrN3O5 — CID 23760028

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

N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide (PubChem CID 23760028) has the molecular formula C38H36BrN3O5 and a molecular weight of 694.63 g/mol. Its IUPAC name is N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide.

Molecular Properties

• Compound Name: N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
• PubChem CID: 23760028
• Molecular Formula: C38H36BrN3O5
• Molecular Weight: 694.63 g/mol
• Exact Mass: 693.18
• IUPAC Name: N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide
• SMILES: C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N(C=O)c3ccccc3)cc2)c2ccc(Br)cc21
• InChI: InChI=1S/C38H36BrN3O5/c1-26(8-7-13-36(45)40-23-29-10-6-5-9-28(29)20-33(40)24-43)38(47)34-21-30(39)16-19-35(34)41(37(38)46)22-27-14-17-32(18-15-27)42(25-44)31-11-3-2-4-12-31/h2-12,14-19,21,25-26,33,43,47H,13,20,22-24H2,1H3/b8-7+/t26-,33+,38+/m1/s1
• InChIKey: NSFMAAHMQQVGOX-NUEROEIJSA-N
• XLogP: 6.01
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.63
LogP ≤ 5	6.01
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-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide?

The IUPAC name of N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide (CID 23760028) is N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide.

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

The canonical SMILES for N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide is C[C@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N(C=O)c3ccccc3)cc2)c2ccc(Br)cc21.

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

The InChIKey is NSFMAAHMQQVGOX-NUEROEIJSA-N. The full InChI is InChI=1S/C38H36BrN3O5/c1-26(8-7-13-36(45)40-23-29-10-6-5-9-28(29)20-33(40)24-43)38(47)34-21-30(39)16-19-35(34)41(37(38)46)22-27-14-17-32(18-15-27)42(25-44)31-11-3-2-4-12-31/h2-12,14-19,21,25-26,33,43,47H,13,20,22-24H2,1H3/b8-7+/t26-,33+,38+/m1/s1.

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

N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide has a molecular weight of 694.63 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-N-phenylformamide is sourced from PubChem (CID 23760028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).