ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate

C27H35ClN4O4 — CID 160562453

About ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate

ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate (PubChem CID 160562453) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate.

Molecular Properties

• Compound Name: ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate
• PubChem CID: 160562453
• Molecular Formula: C27H35ClN4O4
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.23
• IUPAC Name: ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate
• SMILES: CCOC(=O)CCCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H35ClN4O4/c1-3-36-23(34)7-5-4-6-21(19-8-10-20(28)11-9-19)27(35)32-14-12-31(13-15-32)26-24-18(2)16-22(33)25(24)29-17-30-26/h8-11,17-18,21-22,33H,3-7,12-16H2,1-2H3/t18-,21-,22-/m1/s1
• InChIKey: FADWCWRUQCEXNP-STZQEDGTSA-N
• XLogP: 4.23
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate?

The IUPAC name of ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate (CID 160562453) is ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate.

What is the SMILES notation for ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate?

The canonical SMILES for ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate is CCOC(=O)CCCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.

What is the InChIKey of ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate?

The InChIKey is FADWCWRUQCEXNP-STZQEDGTSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-3-36-23(34)7-5-4-6-21(19-8-10-20(28)11-9-19)27(35)32-14-12-31(13-15-32)26-24-18(2)16-22(33)25(24)29-17-30-26/h8-11,17-18,21-22,33H,3-7,12-16H2,1-2H3/t18-,21-,22-/m1/s1.

What are the key properties of ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate?

ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate has a molecular weight of 515.05 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoate is sourced from PubChem (CID 160562453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).