1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate

C33H47N3O7 — CID 75057543

About 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate

1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate (PubChem CID 75057543) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate
• PubChem CID: 75057543
• Molecular Formula: C33H47N3O7
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate
• SMILES: CC(C=CC1CC2(CO2)CC(C)(C)O1)=CCC1OCC(NC(=O)c2ccccc2C(C)OC(=O)N2CCN(C)CC2)CO1
• InChI: InChI=1S/C33H47N3O7/c1-23(10-12-26-18-33(22-41-33)21-32(3,4)43-26)11-13-29-39-19-25(20-40-29)34-30(37)28-9-7-6-8-27(28)24(2)42-31(38)36-16-14-35(5)15-17-36/h6-12,24-26,29H,13-22H2,1-5H3,(H,34,37)
• InChIKey: HPVOYTOWVDGUFP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate?

The IUPAC name of 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate (CID 75057543) is 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate?

The canonical SMILES for 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate is CC(C=CC1CC2(CO2)CC(C)(C)O1)=CCC1OCC(NC(=O)c2ccccc2C(C)OC(=O)N2CCN(C)CC2)CO1.

What is the InChIKey of 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate?

The InChIKey is HPVOYTOWVDGUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-23(10-12-26-18-33(22-41-33)21-32(3,4)43-26)11-13-29-39-19-25(20-40-29)34-30(37)28-9-7-6-8-27(28)24(2)42-31(38)36-16-14-35(5)15-17-36/h6-12,24-26,29H,13-22H2,1-5H3,(H,34,37).

What are the key properties of 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate?

1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate has a molecular weight of 597.75 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]carbamoyl]phenyl]ethyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 75057543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).