[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone

C30H34Cl2N4O3 — CID 98188757

About [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 98188757) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 98188757
• Molecular Formula: C30H34Cl2N4O3
• Molecular Weight: 569.53 g/mol
• Exact Mass: 568.20
• IUPAC Name: [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone
• SMILES: C=CCO[C@@H](CN1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1)c1cccc(N2CCCC2)c1
• InChI: InChI=1S/C30H34Cl2N4O3/c1-3-18-38-26(22-8-6-9-23(19-22)35-12-4-5-13-35)20-34-14-16-36(17-15-34)30(37)27-21(2)39-33-29(27)28-24(31)10-7-11-25(28)32/h3,6-11,19,26H,1,4-5,12-18,20H2,2H3/t26-/m0/s1
• InChIKey: RYWCSKJEINVPSN-SANMLTNESA-N
• XLogP: 6.26
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone (CID 98188757) is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone is C=CCO[C@@H](CN1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1)c1cccc(N2CCCC2)c1.

What is the InChIKey of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?

The InChIKey is RYWCSKJEINVPSN-SANMLTNESA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c1-3-18-38-26(22-8-6-9-23(19-22)35-12-4-5-13-35)20-34-14-16-36(17-15-34)30(37)27-21(2)39-33-29(27)28-24(31)10-7-11-25(28)32/h3,6-11,19,26H,1,4-5,12-18,20H2,2H3/t26-/m0/s1.

What are the key properties of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone?

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 569.53 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 98188757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).