N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide

C27H32N4O6 — CID 23985876

About N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23985876) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 23985876
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• SMILES: C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)C3CCCNC3)cc2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C27H32N4O6/c1-18(5-2-3-14-32)27(35)23-15-22(31(36)37)11-12-24(23)30(26(27)34)17-19-7-9-21(10-8-19)29-25(33)20-6-4-13-28-16-20/h2,5,7-12,15,18,20,28,32,35H,3-4,6,13-14,16-17H2,1H3,(H,29,33)/b5-2+/t18-,20?,27+/m1/s1
• InChIKey: AUDNUOSDHMTYIZ-GSDYCNBMSA-N
• XLogP: 2.84
• TPSA: 145.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23985876) is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)C3CCCNC3)cc2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The InChIKey is AUDNUOSDHMTYIZ-GSDYCNBMSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-18(5-2-3-14-32)27(35)23-15-22(31(36)37)11-12-24(23)30(26(27)34)17-19-7-9-21(10-8-19)29-25(33)20-6-4-13-28-16-20/h2,5,7-12,15,18,20,28,32,35H,3-4,6,13-14,16-17H2,1H3,(H,29,33)/b5-2+/t18-,20?,27+/m1/s1.

What are the key properties of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23985876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).