2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide

C34H59N5O4 — CID 176976930

About 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide

2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide (PubChem CID 176976930) has the molecular formula C34H59N5O4 and a molecular weight of 601.88 g/mol. Its IUPAC name is 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 176976930
• Molecular Formula: C34H59N5O4
• Molecular Weight: 601.88 g/mol
• Exact Mass: 601.46
• IUPAC Name: 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide
• SMILES: CC.CC.CC(C)C(C)C=O.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C)c(C2CCNCC2)c1
• InChI: InChI=1S/C24H35N5O3.C6H12O.2C2H6/c1-3-29-22(8-11-26-29)17-4-5-19(20(12-17)16-6-9-25-10-7-16)21(15-30)27-24(32)23-13-18(31)14-28(23)2;1-5(2)6(3)4-7;2*1-2/h4-5,8,11-12,16,18,21,23,25,30-31H,3,6-7,9-10,13-15H2,1-2H3,(H,27,32);4-6H,1-3H3;2*1-2H3
• InChIKey: TZYOBEXAUCQLET-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.88
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide (CID 176976930) is 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide is CC.CC.CC(C)C(C)C=O.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C)c(C2CCNCC2)c1.

What is the InChIKey of 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?

The InChIKey is TZYOBEXAUCQLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.C6H12O.2C2H6/c1-3-29-22(8-11-26-29)17-4-5-19(20(12-17)16-6-9-25-10-7-16)21(15-30)27-24(32)23-13-18(31)14-28(23)2;1-5(2)6(3)4-7;2*1-2/h4-5,8,11-12,16,18,21,23,25,30-31H,3,6-7,9-10,13-15H2,1-2H3,(H,27,32);4-6H,1-3H3;2*1-2H3.

What are the key properties of 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?

2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide has a molecular weight of 601.88 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylbutanal;ethane;N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 176976930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).