1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane

C30H47N5O3 — CID 176976954

About 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane

1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (PubChem CID 176976954) has the molecular formula C30H47N5O3 and a molecular weight of 525.74 g/mol. Its IUPAC name is 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• PubChem CID: 176976954
• Molecular Formula: C30H47N5O3
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.37
• IUPAC Name: 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• SMILES: CC.CCn1nccc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(C2CCNCC2)c1
• InChI: InChI=1S/C28H41N5O3.C2H6/c1-5-33-25(10-13-31-33)21-6-7-22(24(14-21)20-8-11-29-12-9-20)16-30-27(35)26-15-23(34)17-32(26)28(36)19(4)18(2)3;1-2/h6-7,10,13-14,18-20,23,26,29,34H,5,8-9,11-12,15-17H2,1-4H3,(H,30,35);1-2H3
• InChIKey: UVGKCDXIOVKQMT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (CID 176976954) is 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is CC.CCn1nccc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(C2CCNCC2)c1.

What is the InChIKey of 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The InChIKey is UVGKCDXIOVKQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O3.C2H6/c1-5-33-25(10-13-31-33)21-6-7-22(24(14-21)20-8-11-29-12-9-20)16-30-27(35)26-15-23(34)17-32(26)28(36)19(4)18(2)3;1-2/h6-7,10,13-14,18-20,23,26,29,34H,5,8-9,11-12,15-17H2,1-4H3,(H,30,35);1-2H3.

What are the key properties of 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane has a molecular weight of 525.74 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylbutanoyl)-N-[[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-ylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 176976954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).