N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide

C33H42N4O6 — CID 23930317

About N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23930317) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 23930317
• Molecular Formula: C33H42N4O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.31
• IUPAC Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• SMILES: COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1cccc(NC(=O)C2CCCNC2)c1
• InChI: InChI=1S/C33H42N4O6/c1-22(7-3-12-30(39)36-16-6-11-26(36)21-38)33(42)28-18-27(43-2)13-14-29(28)37(32(33)41)20-23-8-4-10-25(17-23)35-31(40)24-9-5-15-34-19-24/h3-4,7-8,10,13-14,17-18,22,24,26,34,38,42H,5-6,9,11-12,15-16,19-21H2,1-2H3,(H,35,40)/b7-3+/t22-,24?,26+,33+/m1/s1
• InChIKey: IMOKBNLUGWLFTQ-VENUGUKRSA-N
• XLogP: 2.93
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23930317) is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1cccc(NC(=O)C2CCCNC2)c1.

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

The InChIKey is IMOKBNLUGWLFTQ-VENUGUKRSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-22(7-3-12-30(39)36-16-6-11-26(36)21-38)33(42)28-18-27(43-2)13-14-29(28)37(32(33)41)20-23-8-4-10-25(17-23)35-31(40)24-9-5-15-34-19-24/h3-4,7-8,10,13-14,17-18,22,24,26,34,38,42H,5-6,9,11-12,15-16,19-21H2,1-2H3,(H,35,40)/b7-3+/t22-,24?,26+,33+/m1/s1.

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

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 590.72 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23930317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).