2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone

C28H39N5O4 — CID 166572909

About 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 166572909) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 166572909
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(N2CCN(C(=O)Cn3nc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)c4c3CCC4)CC2)c(C)c1C
• InChI: InChI=1S/C28H39N5O4/c1-18-15-32(16-19(2)37-18)28(35)27-22-7-6-8-24(22)33(29-27)17-26(34)31-13-11-30(12-14-31)23-9-10-25(36-5)21(4)20(23)3/h9-10,18-19H,6-8,11-17H2,1-5H3/t18-,19+
• InChIKey: WLKDLKNBOLDMSW-KDURUIRLSA-N
• XLogP: 2.60
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 166572909) is 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cn3nc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)c4c3CCC4)CC2)c(C)c1C.

What is the InChIKey of 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone?

The InChIKey is WLKDLKNBOLDMSW-KDURUIRLSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-18-15-32(16-19(2)37-18)28(35)27-22-7-6-8-24(22)33(29-27)17-26(34)31-13-11-30(12-14-31)23-9-10-25(36-5)21(4)20(23)3/h9-10,18-19H,6-8,11-17H2,1-5H3/t18-,19+.

What are the key properties of 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone?

2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 509.65 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 166572909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).