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

C35H40N8O4S — CID 165045972

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (PubChem CID 165045972) has the molecular formula C35H40N8O4S and a molecular weight of 668.82 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• PubChem CID: 165045972
• Molecular Formula: C35H40N8O4S
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.29
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCC6)c3CO)cn(C)c2=O)nc1.S
• InChI: InChI=1S/C35H38N8O4.H2S/c1-22-17-40(26-20-47-21-26)10-11-41(22)25-6-7-32(37-16-25)38-29-14-24(18-39(2)34(29)45)27-8-9-36-33(28(27)19-44)43-13-12-42-30-5-3-4-23(30)15-31(42)35(43)46;/h6-9,12-16,18,22,26,44H,3-5,10-11,17,19-21H2,1-2H3,(H,37,38);1H2/t22-;/m0./s1
• InChIKey: OXAWBOSSORKSSQ-FTBISJDPSA-N
• XLogP: 2.99
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (CID 165045972) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CCC6)c3CO)cn(C)c2=O)nc1.S.

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

The InChIKey is OXAWBOSSORKSSQ-FTBISJDPSA-N. The full InChI is InChI=1S/C35H38N8O4.H2S/c1-22-17-40(26-20-47-21-26)10-11-41(22)25-6-7-32(37-16-25)38-29-14-24(18-39(2)34(29)45)27-8-9-36-33(28(27)19-44)43-13-12-42-30-5-3-4-23(30)15-31(42)35(43)46;/h6-9,12-16,18,22,26,44H,3-5,10-11,17,19-21H2,1-2H3,(H,37,38);1H2/t22-;/m0./s1.

What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane has a molecular weight of 668.82 g/mol, XLogP of 2.99, 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-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane is sourced from PubChem (CID 165045972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).