7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde

C33H38N4O3S — CID 130214961

About 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde

7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde (PubChem CID 130214961) has the molecular formula C33H38N4O3S and a molecular weight of 570.76 g/mol. Its IUPAC name is 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde.

Molecular Properties

• Compound Name: 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde
• PubChem CID: 130214961
• Molecular Formula: C33H38N4O3S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.27
• IUPAC Name: 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde
• SMILES: Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3C)cc2C)c(-c2csc(N3CC4C(C=O)C5CC45C3)n2)c1
• InChI: InChI=1S/C33H38N4O3S/c1-20-5-8-30(40-17-24-7-6-23(12-21(24)2)14-36-10-9-35(4)31(39)22(36)3)25(11-20)29-18-41-32(34-29)37-15-28-26(16-38)27-13-33(27,28)19-37/h5-8,11-12,16,18,22,26-28H,9-10,13-15,17,19H2,1-4H3
• InChIKey: FNBJFCKMGPGEAQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 65.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde?

The IUPAC name of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde (CID 130214961) is 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde.

What is the SMILES notation for 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde?

The canonical SMILES for 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde is Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3C)cc2C)c(-c2csc(N3CC4C(C=O)C5CC45C3)n2)c1.

What is the InChIKey of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde?

The InChIKey is FNBJFCKMGPGEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3S/c1-20-5-8-30(40-17-24-7-6-23(12-21(24)2)14-36-10-9-35(4)31(39)22(36)3)25(11-20)29-18-41-32(34-29)37-15-28-26(16-38)27-13-33(27,28)19-37/h5-8,11-12,16,18,22,26-28H,9-10,13-15,17,19H2,1-4H3.

What are the key properties of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde?

7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde has a molecular weight of 570.76 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde is sourced from PubChem (CID 130214961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).