bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)

C92H120N20O8 — CID 160819572

About bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)

bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide) (PubChem CID 160819572) has the molecular formula C92H120N20O8 and a molecular weight of 1634.10 g/mol. Its IUPAC name is bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide).

Molecular Properties

• Compound Name: bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)
• PubChem CID: 160819572
• Molecular Formula: C92H120N20O8
• Molecular Weight: 1634.10 g/mol
• Exact Mass: 1632.96
• IUPAC Name: bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)
• SMILES: CN(C)C1(c2ccccc2)CC2(CN(CC(N)=O)C(=O)N2CC2CCC2)C1.CN(C)C1(c2ccccc2)CC2(CN(CC(N)=O)C(=O)N2CC2CCC2)C1.[C-]#[N+]c1ncc(N2CC3(CC(c4ccccc4)(N(C)C)C3)N(CC3CCC3)C2=O)c(OC)n1.[C-]#[N+]c1ncc(N2CC3(CC(c4ccccc4)(N(C)C)C3)N(CC3CCC3)C2=O)c(OC)n1
• InChI: InChI=1S/2C25H30N6O2.2C21H30N4O2/c2*1-26-22-27-13-20(21(28-22)33-4)30-17-24(31(23(30)32)14-18-9-8-10-18)15-25(16-24,29(2)3)19-11-6-5-7-12-19;2*1-23(2)21(17-9-4-3-5-10-17)13-20(14-21)15-24(12-18(22)26)19(27)25(20)11-16-7-6-8-16/h2*5-7,11-13,18H,8-10,14-17H2,2-4H3;2*3-5,9-10,16H,6-8,11-15H2,1-2H3,(H2,22,26)
• InChIKey: SFIWOVSKKXUWTG-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 272.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.10
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)?

The IUPAC name of bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide) (CID 160819572) is bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide).

What is the SMILES notation for bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)?

The canonical SMILES for bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide) is CN(C)C1(c2ccccc2)CC2(CN(CC(N)=O)C(=O)N2CC2CCC2)C1.CN(C)C1(c2ccccc2)CC2(CN(CC(N)=O)C(=O)N2CC2CCC2)C1.[C-]#[N+]c1ncc(N2CC3(CC(c4ccccc4)(N(C)C)C3)N(CC3CCC3)C2=O)c(OC)n1.[C-]#[N+]c1ncc(N2CC3(CC(c4ccccc4)(N(C)C)C3)N(CC3CCC3)C2=O)c(OC)n1.

What is the InChIKey of bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)?

The InChIKey is SFIWOVSKKXUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H30N6O2.2C21H30N4O2/c2*1-26-22-27-13-20(21(28-22)33-4)30-17-24(31(23(30)32)14-18-9-8-10-18)15-25(16-24,29(2)3)19-11-6-5-7-12-19;2*1-23(2)21(17-9-4-3-5-10-17)13-20(14-21)15-24(12-18(22)26)19(27)25(20)11-16-7-6-8-16/h2*5-7,11-13,18H,8-10,14-17H2,2-4H3;2*3-5,9-10,16H,6-8,11-15H2,1-2H3,(H2,22,26).

What are the key properties of bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide)?

bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide) has a molecular weight of 1634.10 g/mol, XLogP of 12.13, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);bis(2-[5-(cyclobutylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]acetamide) is sourced from PubChem (CID 160819572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).