methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate

C31H34N4O5 — CID 3765275

About methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate

methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate (PubChem CID 3765275) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
• PubChem CID: 3765275
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate
• SMILES: COC(=O)C(CC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H34N4O5/c1-40-30(39)25(32-28(37)23-9-3-2-4-10-23)21-27(36)35-20-15-31(22-35)13-18-34(19-14-31)29(38)24-11-5-6-12-26(24)33-16-7-8-17-33/h2-12,16-17,25H,13-15,18-22H2,1H3,(H,32,37)
• InChIKey: SPDKDUJHFHEIGT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?

The IUPAC name of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate (CID 3765275) is methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate.

What is the SMILES notation for methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?

The canonical SMILES for methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate is COC(=O)C(CC(=O)N1CCC2(CCN(C(=O)c3ccccc3-n3cccc3)CC2)C1)NC(=O)c1ccccc1.

What is the InChIKey of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?

The InChIKey is SPDKDUJHFHEIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-40-30(39)25(32-28(37)23-9-3-2-4-10-23)21-27(36)35-20-15-31(22-35)13-18-34(19-14-31)29(38)24-11-5-6-12-26(24)33-16-7-8-17-33/h2-12,16-17,25H,13-15,18-22H2,1H3,(H,32,37).

What are the key properties of methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate?

methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate has a molecular weight of 542.64 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-benzamido-4-oxo-4-[8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]butanoate is sourced from PubChem (CID 3765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).