N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

C23H35N5O4 — CID 6723457

About N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 6723457) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
• PubChem CID: 6723457
• Molecular Formula: C23H35N5O4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.27
• IUPAC Name: N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
• SMILES: CC1(C)C2CCC1(C)C(O)C2CC(=O)N[C@@H](CO)C(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C23H35N5O4/c1-22(2)16-5-6-23(22,3)19(31)15(16)13-18(30)26-17(14-29)20(32)27-9-11-28(12-10-27)21-24-7-4-8-25-21/h4,7-8,15-17,19,29,31H,5-6,9-14H2,1-3H3,(H,26,30)/t15?,16?,17-,19?,23?/m0/s1
• InChIKey: AGKWBFFOKSIWMN-CFGDJVQCSA-N
• XLogP: 0.43
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?

The IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (CID 6723457) is N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.

What is the SMILES notation for N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?

The canonical SMILES for N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is CC1(C)C2CCC1(C)C(O)C2CC(=O)N[C@@H](CO)C(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?

The InChIKey is AGKWBFFOKSIWMN-CFGDJVQCSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-22(2)16-5-6-23(22,3)19(31)15(16)13-18(30)26-17(14-29)20(32)27-9-11-28(12-10-27)21-24-7-4-8-25-21/h4,7-8,15-17,19,29,31H,5-6,9-14H2,1-3H3,(H,26,30)/t15?,16?,17-,19?,23?/m0/s1.

What are the key properties of N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?

N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 445.56 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 6723457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).