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

C34H40N8O4S — CID 165017319

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

10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (PubChem CID 165017319) has the molecular formula C34H40N8O4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-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-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• PubChem CID: 165017319
• Molecular Formula: C34H40N8O4S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.29
• IUPAC Name: 10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• SMILES: CCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3CCOC[C@@H]3C)nn2)c1=O.S
• InChI: InChI=1S/C34H38N8O4.H2S/c1-5-39-18-23(14-26(32(39)44)36-29-6-7-30(38-37-29)40-12-13-46-20-21(40)2)24-8-9-35-31(25(24)19-43)42-11-10-41-27(33(42)45)15-22-16-34(3,4)17-28(22)41;/h6-11,14-15,18,21,43H,5,12-13,16-17,19-20H2,1-4H3,(H,36,37);1H2/t21-;/m0./s1
• InChIKey: KPWMZJVURGLGKH-BOXHHOBZSA-N
• XLogP: 3.82
• TPSA: 131.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-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-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (CID 165017319) is 10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-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-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-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-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane is CCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3CCOC[C@@H]3C)nn2)c1=O.S.

What is the InChIKey of 10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-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 KPWMZJVURGLGKH-BOXHHOBZSA-N. The full InChI is InChI=1S/C34H38N8O4.H2S/c1-5-39-18-23(14-26(32(39)44)36-29-6-7-30(38-37-29)40-12-13-46-20-21(40)2)24-8-9-35-31(25(24)19-43)42-11-10-41-27(33(42)45)15-22-16-34(3,4)17-28(22)41;/h6-11,14-15,18,21,43H,5,12-13,16-17,19-20H2,1-4H3,(H,36,37);1H2/t21-;/m0./s1.

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

10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-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 656.81 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-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 165017319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).