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

C32H42FN3O4 — CID 118898043

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

ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118898043) has the molecular formula C32H42FN3O4 and a molecular weight of 551.70 g/mol. Its IUPAC name is ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 118898043
• Molecular Formula: C32H42FN3O4
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.32
• IUPAC Name: ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]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(CC2=CC=C(c4ccc(F)cc4)C(OCC)(C4CC4)C2)C3)CC1
• InChI: InChI=1S/C32H42FN3O4/c1-4-38-29(37)30(3)14-16-36(17-15-30)28-19-31(40-34-28)21-35(22-31)20-23-6-13-27(24-7-11-26(33)12-8-24)32(18-23,39-5-2)25-9-10-25/h6-8,11-13,25H,4-5,9-10,14-22H2,1-3H3
• InChIKey: UIHJZKYDAOLSPF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 118898043) is ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]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-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]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(CC2=CC=C(c4ccc(F)cc4)C(OCC)(C4CC4)C2)C3)CC1.

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

The InChIKey is UIHJZKYDAOLSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O4/c1-4-38-29(37)30(3)14-16-36(17-15-30)28-19-31(40-34-28)21-35(22-31)20-23-6-13-27(24-7-11-26(33)12-8-24)32(18-23,39-5-2)25-9-10-25/h6-8,11-13,25H,4-5,9-10,14-22H2,1-3H3.

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

ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 551.70 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[5-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118898043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).