ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

C34H44FN3O6S — CID 118897699

About ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118897699) has the molecular formula C34H44FN3O6S and a molecular weight of 641.81 g/mol. Its IUPAC name is ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 118897699
• Molecular Formula: C34H44FN3O6S
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.29
• IUPAC Name: ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2cc(OCCCS(C)(=O)=O)c(-c4ccc(F)cc4)c(C4CC4)c2)C3)CC1
• InChI: InChI=1S/C34H44FN3O6S/c1-4-42-32(39)33(2)12-14-38(15-13-33)30-20-34(44-36-30)22-37(23-34)21-24-18-28(25-6-7-25)31(26-8-10-27(35)11-9-26)29(19-24)43-16-5-17-45(3,40)41/h8-11,18-19,25H,4-7,12-17,20-23H2,1-3H3
• InChIKey: SSLAZDVKDYRDJF-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 97.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 118897699) is ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2cc(OCCCS(C)(=O)=O)c(-c4ccc(F)cc4)c(C4CC4)c2)C3)CC1.

What is the InChIKey of ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The InChIKey is SSLAZDVKDYRDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O6S/c1-4-42-32(39)33(2)12-14-38(15-13-33)30-20-34(44-36-30)22-37(23-34)21-24-18-28(25-6-7-25)31(26-8-10-27(35)11-9-26)29(19-24)43-16-5-17-45(3,40)41/h8-11,18-19,25H,4-7,12-17,20-23H2,1-3H3.

What are the key properties of ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 641.81 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118897699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).