[2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate

C38H50N8O3 — CID 170308893

About [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate

[2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate (PubChem CID 170308893) has the molecular formula C38H50N8O3 and a molecular weight of 666.87 g/mol. Its IUPAC name is [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate.

Molecular Properties

• Compound Name: [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
• PubChem CID: 170308893
• Molecular Formula: C38H50N8O3
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.40
• IUPAC Name: [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
• SMILES: C[C@H]1CCN1c1nc2c(c(N3C[C@H]4C[C@@H](C3)C4CC(=O)OC(=O)CC3[C@@H]4C[C@H]3CN(c3nc(N5CC[C@@H]5C)nc5c3CCC5)C4)n1)CCC2
• InChI: InChI=1S/C38H50N8O3/c1-21-9-11-45(21)37-39-31-7-3-5-27(31)35(41-37)43-17-23-13-24(18-43)29(23)15-33(47)49-34(48)16-30-25-14-26(30)20-44(19-25)36-28-6-4-8-32(28)40-38(42-36)46-12-10-22(46)2/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23-,24+,25-,26+,29?,30?/m0/s1
• InChIKey: XFZZSDRZESDQOE-IVHGYPCRSA-N
• XLogP: 4.14
• TPSA: 107.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?

The IUPAC name of [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate (CID 170308893) is [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate.

What is the SMILES notation for [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?

The canonical SMILES for [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate is C[C@H]1CCN1c1nc2c(c(N3C[C@H]4C[C@@H](C3)C4CC(=O)OC(=O)CC3[C@@H]4C[C@H]3CN(c3nc(N5CC[C@@H]5C)nc5c3CCC5)C4)n1)CCC2.

What is the InChIKey of [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?

The InChIKey is XFZZSDRZESDQOE-IVHGYPCRSA-N. The full InChI is InChI=1S/C38H50N8O3/c1-21-9-11-45(21)37-39-31-7-3-5-27(31)35(41-37)43-17-23-13-24(18-43)29(23)15-33(47)49-34(48)16-30-25-14-26(30)20-44(19-25)36-28-6-4-8-32(28)40-38(42-36)46-12-10-22(46)2/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23-,24+,25-,26+,29?,30?/m0/s1.

What are the key properties of [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate?

[2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate has a molecular weight of 666.87 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetyl] 2-[(1R,5S)-3-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate is sourced from PubChem (CID 170308893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).