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

C73H90N18O6 — CID 160816343

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

bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 160816343) has the molecular formula C73H90N18O6 and a molecular weight of 1315.64 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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one.

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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 160816343
• Molecular Formula: C73H90N18O6
• Molecular Weight: 1315.64 g/mol
• Exact Mass: 1314.73
• IUPAC Name: bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
• SMILES: Cc1nc(N2CCOCC2)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)NC1=O.[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.C23H30N6O2/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;1-17-19(13-24-20(25-17)28-9-11-31-12-10-28)29-16-22(26-21(29)30)14-23(15-22,27(2)3)18-7-5-4-6-8-18/h2*5-7,11-13,18H,8-10,14-17H2,2-4H3;4-8,13H,9-12,14-16H2,1-3H3,(H,26,30)
• InChIKey: SEYNEXMCFDJECV-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 206.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.64
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (CID 160816343) is bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one.

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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is Cc1nc(N2CCOCC2)ncc1N1CC2(CC(c3ccccc3)(N(C)C)C2)NC1=O.[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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

The InChIKey is SEYNEXMCFDJECV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H30N6O2.C23H30N6O2/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;1-17-19(13-24-20(25-17)28-9-11-31-12-10-28)29-16-22(26-21(29)30)14-23(15-22,27(2)3)18-7-5-4-6-8-18/h2*5-7,11-13,18H,8-10,14-17H2,2-4H3;4-8,13H,9-12,14-16H2,1-3H3,(H,26,30).

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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 1315.64 g/mol, XLogP of 10.28, 16 rotatable bonds, 1 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);2-(dimethylamino)-7-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 160816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).