methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

C22H27N5O4 — CID 95714584

About methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 95714584) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• PubChem CID: 95714584
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• SMILES: C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1cccn1-c1ncccn1)CC2
• InChI: InChI=1S/C22H27N5O4/c1-3-14-31-27-19(28)15-18(20(29)30-2)22(27)7-12-25(13-8-22)16-17-6-4-11-26(17)21-23-9-5-10-24-21/h3-6,9-11,18H,1,7-8,12-16H2,2H3/t18-/m1/s1
• InChIKey: NVGRQACRUMGECU-GOSISDBHSA-N
• XLogP: 1.74
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 95714584) is methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate.

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

The canonical SMILES for methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1cccn1-c1ncccn1)CC2.

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

The InChIKey is NVGRQACRUMGECU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-3-14-31-27-19(28)15-18(20(29)30-2)22(27)7-12-25(13-8-22)16-17-6-4-11-26(17)21-23-9-5-10-24-21/h3-6,9-11,18H,1,7-8,12-16H2,2H3/t18-/m1/s1.

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

methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-oxo-1-prop-2-enoxy-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 95714584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).