bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one

C70H94N14O10S2 — CID 158079762

About bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one

bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 158079762) has the molecular formula C70H94N14O10S2 and a molecular weight of 1355.74 g/mol. Its IUPAC name is bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 158079762
• Molecular Formula: C70H94N14O10S2
• Molecular Weight: 1355.74 g/mol
• Exact Mass: 1354.67
• IUPAC Name: bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
• SMILES: CN(C)C1(c2ccccc2)CC2(CN(CC(=O)N3CCS(=O)(=O)CC3)C(=O)N2CC2CCC2)C1.CN(C)C1(c2ccccc2)CC2(CN(CC(=O)N3CCS(=O)(=O)CC3)C(=O)N2CC2CCC2)C1.[C-]#[N+]c1ncc(N2CC3(CC(c4ccccc4)(N(C)C)C3)NC2=O)c(OC)n1
• InChI: InChI=1S/2C25H36N4O4S.C20H22N6O2/c2*1-26(2)25(21-9-4-3-5-10-21)17-24(18-25)19-28(23(31)29(24)15-20-7-6-8-20)16-22(30)27-11-13-34(32,33)14-12-27;1-21-17-22-10-15(16(23-17)28-4)26-13-19(24-18(26)27)11-20(12-19,25(2)3)14-8-6-5-7-9-14/h2*3-5,9-10,20H,6-8,11-19H2,1-2H3;5-10H,11-13H2,2-4H3,(H,24,27)
• InChIKey: FMUQFTRNJNCALM-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 237.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

The IUPAC name of bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one (CID 158079762) is bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-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-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

The canonical SMILES for bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2ccccc2)CC2(CN(CC(=O)N3CCS(=O)(=O)CC3)C(=O)N2CC2CCC2)C1.CN(C)C1(c2ccccc2)CC2(CN(CC(=O)N3CCS(=O)(=O)CC3)C(=O)N2CC2CCC2)C1.[C-]#[N+]c1ncc(N2CC3(CC(c4ccccc4)(N(C)C)C3)NC2=O)c(OC)n1.

What is the InChIKey of bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

The InChIKey is FMUQFTRNJNCALM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H36N4O4S.C20H22N6O2/c2*1-26(2)25(21-9-4-3-5-10-21)17-24(18-25)19-28(23(31)29(24)15-20-7-6-8-20)16-22(30)27-11-13-34(32,33)14-12-27;1-21-17-22-10-15(16(23-17)28-4)26-13-19(24-18(26)27)11-20(12-19,25(2)3)14-8-6-5-7-9-14/h2*3-5,9-10,20H,6-8,11-19H2,1-2H3;5-10H,11-13H2,2-4H3,(H,24,27).

What are the key properties of bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one?

bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 1355.74 g/mol, XLogP of 6.10, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one);2-(dimethylamino)-7-(2-isocyano-4-methoxypyrimidin-5-yl)-2-phenyl-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 158079762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).