methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C27H30N2O5 — CID 45217765

About methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45217765) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• PubChem CID: 45217765
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• SMILES: COC(=O)C1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1ccc(CO)o1)CC2
• InChI: InChI=1S/C27H30N2O5/c1-33-26(32)24-15-25(31)29(16-19-6-7-20-4-2-3-5-21(20)14-19)27(24)10-12-28(13-11-27)17-22-8-9-23(18-30)34-22/h2-9,14,24,30H,10-13,15-18H2,1H3
• InChIKey: JNPTZGAFBZVCAY-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

The IUPAC name of methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45217765) is methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

What is the SMILES notation for methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CC(=O)N(Cc2ccc3ccccc3c2)C12CCN(Cc1ccc(CO)o1)CC2.

What is the InChIKey of methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

The InChIKey is JNPTZGAFBZVCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-33-26(32)24-15-25(31)29(16-19-6-7-20-4-2-3-5-21(20)14-19)27(24)10-12-28(13-11-27)17-22-8-9-23(18-30)34-22/h2-9,14,24,30H,10-13,15-18H2,1H3.

What are the key properties of methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?

methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-(naphthalen-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45217765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).