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

C38H44N6O5 — CID 23874365

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

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23874365) has the molecular formula C38H44N6O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 23874365
• Molecular Formula: C38H44N6O5
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.34
• IUPAC Name: N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1ccc(NC(=O)C2CCCNC2)cc1
• InChI: InChI=1S/C38H44N6O5/c1-26(9-6-7-20-43-24-34(41-42-43)32(25-45)28-10-4-3-5-11-28)38(48)33-21-31(49-2)17-18-35(33)44(37(38)47)23-27-13-15-30(16-14-27)40-36(46)29-12-8-19-39-22-29/h3-6,9-11,13-18,21,24,26,29,32,39,45,48H,7-8,12,19-20,22-23,25H2,1-2H3,(H,40,46)/b9-6+/t26-,29?,32?,38+/m1/s1
• InChIKey: XFBWRSXVFSTYHS-QZXMPFRESA-N
• XLogP: 4.37
• TPSA: 141.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23874365) is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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/CCn1cc(C(CO)c3ccccc3)nn1)C(=O)N2Cc1ccc(NC(=O)C2CCCNC2)cc1.

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

The InChIKey is XFBWRSXVFSTYHS-QZXMPFRESA-N. The full InChI is InChI=1S/C38H44N6O5/c1-26(9-6-7-20-43-24-34(41-42-43)32(25-45)28-10-4-3-5-11-28)38(48)33-21-31(49-2)17-18-35(33)44(37(38)47)23-27-13-15-30(16-14-27)40-36(46)29-12-8-19-39-22-29/h3-6,9-11,13-18,21,24,26,29,32,39,45,48H,7-8,12,19-20,22-23,25H2,1-2H3,(H,40,46)/b9-6+/t26-,29?,32?,38+/m1/s1.

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

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 664.81 g/mol, XLogP of 4.37, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23874365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).