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

C37H41BrN4O5 — CID 23788881

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

N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23788881) has the molecular formula C37H41BrN4O5 and a molecular weight of 701.66 g/mol. Its IUPAC name is N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 23788881
• Molecular Formula: C37H41BrN4O5
• Molecular Weight: 701.66 g/mol
• Exact Mass: 700.23
• IUPAC Name: N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)C3CCCNC3)c2)c2ccc(Br)cc21
• InChI: InChI=1S/C37H41BrN4O5/c1-24(7-4-13-34(44)41-22-28-10-3-2-9-26(28)18-31(41)23-43)37(47)32-19-29(38)14-15-33(32)42(36(37)46)21-25-8-5-12-30(17-25)40-35(45)27-11-6-16-39-20-27/h2-5,7-10,12,14-15,17,19,24,27,31,39,43,47H,6,11,13,16,18,20-23H2,1H3,(H,40,45)/b7-4+/t24-,27?,31-,37+/m0/s1
• InChIKey: LKINJDCNHKCSBA-DNGXRXDASA-N
• XLogP: 4.65
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23788881) is N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)C3CCCNC3)c2)c2ccc(Br)cc21.

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

The InChIKey is LKINJDCNHKCSBA-DNGXRXDASA-N. The full InChI is InChI=1S/C37H41BrN4O5/c1-24(7-4-13-34(44)41-22-28-10-3-2-9-26(28)18-31(41)23-43)37(47)32-19-29(38)14-15-33(32)42(36(37)46)21-25-8-5-12-30(17-25)40-35(45)27-11-6-16-39-20-27/h2-5,7-10,12,14-15,17,19,24,27,31,39,43,47H,6,11,13,16,18,20-23H2,1H3,(H,40,45)/b7-4+/t24-,27?,31-,37+/m0/s1.

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

N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 701.66 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23788881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).