ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

C29H31N3O4 — CID 91387809

About ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate

ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (PubChem CID 91387809) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
• PubChem CID: 91387809
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1ccc3ccccc3c1)CC2
• InChI: InChI=1S/C29H31N3O4/c1-2-36-26(33)20-32-28(35)25(18-21-8-4-3-5-9-21)30-29(32)14-16-31(17-15-29)27(34)24-13-12-22-10-6-7-11-23(22)19-24/h3-13,19,25,30H,2,14-18,20H2,1H3
• InChIKey: VNIDCQQKDXUSDJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The IUPAC name of ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate (CID 91387809) is ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is CCOC(=O)CN1C(=O)C(Cc2ccccc2)NC12CCN(C(=O)c1ccc3ccccc3c1)CC2.

What is the InChIKey of ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

The InChIKey is VNIDCQQKDXUSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-2-36-26(33)20-32-28(35)25(18-21-8-4-3-5-9-21)30-29(32)14-16-31(17-15-29)27(34)24-13-12-22-10-6-7-11-23(22)19-24/h3-13,19,25,30H,2,14-18,20H2,1H3.

What are the key properties of ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate?

ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate has a molecular weight of 485.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-benzyl-8-(naphthalene-2-carbonyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-4-yl]acetate is sourced from PubChem (CID 91387809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).