5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one

C31H36N2O5 — CID 90677250

About 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one

5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one (PubChem CID 90677250) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one.

Molecular Properties

• Compound Name: 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
• PubChem CID: 90677250
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
• SMILES: CCCc1cc(=O)oc2c(C(=O)CC)c(N3CCN(c4ccc(OC)cc4)CC3)c3c(c12)OC(C)(C)C=C3
• InChI: InChI=1S/C31H36N2O5/c1-6-8-20-19-25(35)37-30-26(20)29-23(13-14-31(3,4)38-29)28(27(30)24(34)7-2)33-17-15-32(16-18-33)21-9-11-22(36-5)12-10-21/h9-14,19H,6-8,15-18H2,1-5H3
• InChIKey: UBBHRNFMMSQYKN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 72.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.86
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'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?

The IUPAC name of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one (CID 90677250) is 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one.

What is the SMILES notation for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?

The canonical SMILES for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one is CCCc1cc(=O)oc2c(C(=O)CC)c(N3CCN(c4ccc(OC)cc4)CC3)c3c(c12)OC(C)(C)C=C3.

What is the InChIKey of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?

The InChIKey is UBBHRNFMMSQYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-6-8-20-19-25(35)37-30-26(20)29-23(13-14-31(3,4)38-29)28(27(30)24(34)7-2)33-17-15-32(16-18-33)21-9-11-22(36-5)12-10-21/h9-14,19H,6-8,15-18H2,1-5H3.

What are the key properties of 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?

5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one has a molecular weight of 516.64 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 90677250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).