2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one

C37H43N7O3S — CID 170592094

About 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one

2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one (PubChem CID 170592094) has the molecular formula C37H43N7O3S and a molecular weight of 665.86 g/mol. Its IUPAC name is 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one
• PubChem CID: 170592094
• Molecular Formula: C37H43N7O3S
• Molecular Weight: 665.86 g/mol
• Exact Mass: 665.31
• IUPAC Name: 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one
• SMILES: CCCCc1nc(C)c(CC(=O)N2CC3(CCNC3)C2)c(=O)n1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12
• InChI: InChI=1S/C37H43N7O3S/c1-5-6-15-33-39-25(3)29(18-34(45)42-22-37(23-42)16-17-38-21-37)36(46)44(33)20-27-19-43(30-12-8-7-11-28(27)30)31-13-9-10-14-32(31)48-41-35-24(2)26(4)47-40-35/h7-14,19,38H,5-6,15-18,20-23H2,1-4H3,(H,40,41)
• InChIKey: KQWXKEPNTLIHKL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.86
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one?

The IUPAC name of 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one (CID 170592094) is 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one.

What is the SMILES notation for 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one?

The canonical SMILES for 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one is CCCCc1nc(C)c(CC(=O)N2CC3(CCNC3)C2)c(=O)n1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12.

What is the InChIKey of 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one?

The InChIKey is KQWXKEPNTLIHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3S/c1-5-6-15-33-39-25(3)29(18-34(45)42-22-37(23-42)16-17-38-21-37)36(46)44(33)20-27-19-43(30-12-8-7-11-28(27)30)31-13-9-10-14-32(31)48-41-35-24(2)26(4)47-40-35/h7-14,19,38H,5-6,15-18,20-23H2,1-4H3,(H,40,41).

What are the key properties of 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one?

2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 665.86 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[2-(2,7-diazaspiro[3.4]octan-2-yl)-2-oxoethyl]-3-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]indol-3-yl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 170592094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).