10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane

C36H40N8O5S — CID 165037410

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane

10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (PubChem CID 165037410) has the molecular formula C36H40N8O5S and a molecular weight of 696.83 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane.

Molecular Properties

• Compound Name: 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• PubChem CID: 165037410
• Molecular Formula: C36H40N8O5S
• Molecular Weight: 696.83 g/mol
• Exact Mass: 696.28
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• SMILES: C[C@H]1CN(C2COC2)C(=O)N1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nc1.S
• InChI: InChI=1S/C36H38N8O5.H2S/c1-21-16-43(25-19-49-20-25)35(48)44(21)24-5-6-31(38-15-24)39-28-11-23(17-40(4)33(28)46)26-7-8-37-32(27(26)18-45)42-10-9-41-29(34(42)47)12-22-13-36(2,3)14-30(22)41;/h5-12,15,17,21,25,45H,13-14,16,18-20H2,1-4H3,(H,38,39);1H2/t21-;/m0./s1
• InChIKey: NPDIQYQSCMJNEI-BOXHHOBZSA-N
• XLogP: 3.75
• TPSA: 139.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.83
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane?

The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (CID 165037410) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane.

What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane?

The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane is C[C@H]1CN(C2COC2)C(=O)N1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nc1.S.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane?

The InChIKey is NPDIQYQSCMJNEI-BOXHHOBZSA-N. The full InChI is InChI=1S/C36H38N8O5.H2S/c1-21-16-43(25-19-49-20-25)35(48)44(21)24-5-6-31(38-15-24)39-28-11-23(17-40(4)33(28)46)26-7-8-37-32(27(26)18-45)42-10-9-41-29(34(42)47)12-22-13-36(2,3)14-30(22)41;/h5-12,15,17,21,25,45H,13-14,16,18-20H2,1-4H3,(H,38,39);1H2/t21-;/m0./s1.

What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane?

10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane has a molecular weight of 696.83 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane is sourced from PubChem (CID 165037410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).