(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one

C22H28ClN5O3 — CID 59671164

About (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one

(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one (PubChem CID 59671164) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one
• PubChem CID: 59671164
• Molecular Formula: C22H28ClN5O3
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.19
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one
• SMILES: CONC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H28ClN5O3/c1-14-11-18(29)20-19(14)21(25-13-24-20)27-7-9-28(10-8-27)22(30)17(12-26-31-2)15-3-5-16(23)6-4-15/h3-6,13-14,17-18,26,29H,7-12H2,1-2H3/t14-,17-,18-/m1/s1
• InChIKey: OMFKFXBPXIIGLQ-ZTFGCOKTSA-N
• XLogP: 2.25
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one?

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one (CID 59671164) is (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one is CONC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one?

The InChIKey is OMFKFXBPXIIGLQ-ZTFGCOKTSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-14-11-18(29)20-19(14)21(25-13-24-20)27-7-9-28(10-8-27)22(30)17(12-26-31-2)15-3-5-16(23)6-4-15/h3-6,13-14,17-18,26,29H,7-12H2,1-2H3/t14-,17-,18-/m1/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one?

(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one has a molecular weight of 445.95 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one is sourced from PubChem (CID 59671164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).