1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione

C25H34N6O3 — CID 124986071

About 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione

1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 124986071) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
• PubChem CID: 124986071
• Molecular Formula: C25H34N6O3
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.27
• IUPAC Name: 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
• SMILES: CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1
• InChI: InChI=1S/C25H34N6O3/c1-17(2)23-26-12-15-30(23)20-9-5-7-18(28-20)19-8-6-14-29(19)21(32)10-11-22(33)31-16-13-27-24(34)25(31,3)4/h5,7,9,12,15,17,19H,6,8,10-11,13-14,16H2,1-4H3,(H,27,34)/t19-/m0/s1
• InChIKey: NWAREGBFGVTFGB-IBGZPJMESA-N
• XLogP: 2.57
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?

The IUPAC name of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione (CID 124986071) is 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?

The canonical SMILES for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione is CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCC(=O)N2CCNC(=O)C2(C)C)n1.

What is the InChIKey of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?

The InChIKey is NWAREGBFGVTFGB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17(2)23-26-12-15-30(23)20-9-5-7-18(28-20)19-8-6-14-29(19)21(32)10-11-22(33)31-16-13-27-24(34)25(31,3)4/h5,7,9,12,15,17,19H,6,8,10-11,13-14,16H2,1-4H3,(H,27,34)/t19-/m0/s1.

What are the key properties of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione?

1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 466.59 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 124986071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).