N-[4-[[(3R)-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

C37H42N4O5 — CID 23759911

About N-[4-[[(3R)-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-[4-[[(3R)-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 23759911) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[4-[[(3R)-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-[4-[[(3R)-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: 23759911
• Molecular Formula: C37H42N4O5
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.32
• IUPAC Name: N-[4-[[(3R)-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(Cc2ccc(NC(=O)C3CCCNC3)cc2)c2ccccc21
• InChI: InChI=1S/C37H42N4O5/c1-25(8-6-14-34(43)40-23-29-10-3-2-9-27(29)20-31(40)24-42)37(46)32-12-4-5-13-33(32)41(36(37)45)22-26-15-17-30(18-16-26)39-35(44)28-11-7-19-38-21-28/h2-6,8-10,12-13,15-18,25,28,31,38,42,46H,7,11,14,19-24H2,1H3,(H,39,44)/b8-6+/t25-,28?,31-,37+/m0/s1
• InChIKey: PVDJCMARNHNMJU-KLVZTFIVSA-N
• XLogP: 3.89
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	3.89
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-[4-[[(3R)-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-[4-[[(3R)-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 23759911) is N-[4-[[(3R)-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-[4-[[(3R)-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-[4-[[(3R)-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(Cc2ccc(NC(=O)C3CCCNC3)cc2)c2ccccc21.

What is the InChIKey of N-[4-[[(3R)-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 PVDJCMARNHNMJU-KLVZTFIVSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-25(8-6-14-34(43)40-23-29-10-3-2-9-27(29)20-31(40)24-42)37(46)32-12-4-5-13-33(32)41(36(37)45)22-26-15-17-30(18-16-26)39-35(44)28-11-7-19-38-21-28/h2-6,8-10,12-13,15-18,25,28,31,38,42,46H,7,11,14,19-24H2,1H3,(H,39,44)/b8-6+/t25-,28?,31-,37+/m0/s1.

What are the key properties of N-[4-[[(3R)-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-[4-[[(3R)-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 622.77 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-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 23759911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).