methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

C27H31N5O5 — CID 71687471

About methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 71687471) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• PubChem CID: 71687471
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• SMILES: COC(=O)C1CC(=O)N(OCc2cccc(OC)c2)C12CCN(Cc1cccn1-c1ncccn1)CC2
• InChI: InChI=1S/C27H31N5O5/c1-35-22-8-3-6-20(16-22)19-37-32-24(33)17-23(25(34)36-2)27(32)9-14-30(15-10-27)18-21-7-4-13-31(21)26-28-11-5-12-29-26/h3-8,11-13,16,23H,9-10,14-15,17-19H2,1-2H3
• InChIKey: MGFMPJCZKVEOTG-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 99.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?

The IUPAC name of methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 71687471) is methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.

What is the SMILES notation for methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?

The canonical SMILES for methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CC(=O)N(OCc2cccc(OC)c2)C12CCN(Cc1cccn1-c1ncccn1)CC2.

What is the InChIKey of methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?

The InChIKey is MGFMPJCZKVEOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-35-22-8-3-6-20(16-22)19-37-32-24(33)17-23(25(34)36-2)27(32)9-14-30(15-10-27)18-21-7-4-13-31(21)26-28-11-5-12-29-26/h3-8,11-13,16,23H,9-10,14-15,17-19H2,1-2H3.

What are the key properties of methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate?

methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3-methoxyphenyl)methoxy]-2-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 71687471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).