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

C36H42N8O4S — CID 165068679

About 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (PubChem CID 165068679) has the molecular formula C36H42N8O4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• PubChem CID: 165068679
• Molecular Formula: C36H42N8O4S
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.30
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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)CCN1c1ccc(NC2=CC(c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)=NCC2=O)nc1.S
• InChI: InChI=1S/C36H40N8O4.H2S/c1-22-18-41(25-20-48-21-25)8-9-42(22)24-4-5-33(39-16-24)40-29-13-28(38-17-32(29)46)26-6-7-37-34(27(26)19-45)44-11-10-43-30(35(44)47)12-23-14-36(2,3)15-31(23)43;/h4-7,10-13,16,22,25,45H,8-9,14-15,17-21H2,1-3H3,(H,39,40);1H2/t22-;/m0./s1
• InChIKey: SJSPMKGEPOXUHU-FTBISJDPSA-N
• XLogP: 2.89
• TPSA: 129.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (CID 165068679) is 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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)CCN1c1ccc(NC2=CC(c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)=NCC2=O)nc1.S.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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 SJSPMKGEPOXUHU-FTBISJDPSA-N. The full InChI is InChI=1S/C36H40N8O4.H2S/c1-22-18-41(25-20-48-21-25)8-9-42(22)24-4-5-33(39-16-24)40-29-13-28(38-17-32(29)46)26-6-7-37-34(27(26)19-45)44-11-10-43-30(35(44)47)12-23-14-36(2,3)15-31(23)43;/h4-7,10-13,16,22,25,45H,8-9,14-15,17-21H2,1-3H3,(H,39,40);1H2/t22-;/m0./s1.

What are the key properties of 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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 682.85 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[4-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-2H-pyridin-6-yl]-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 165068679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).