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

C36H45N9O4S — CID 165100404

About 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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 165100404) has the molecular formula C36H45N9O4S and a molecular weight of 699.88 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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: 165100404
• Molecular Formula: C36H45N9O4S
• Molecular Weight: 699.88 g/mol
• Exact Mass: 699.33
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
• SMILES: COCCN1CCN(c2ccc(Nc3cc(-c4ccnc(-n5ccn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)nn(C)c3=O)nc2)[C@@H](C)C1.S
• InChI: InChI=1S/C36H43N9O4.H2S/c1-23-21-42(14-15-49-5)10-11-43(23)25-6-7-32(38-20-25)39-29-17-28(40-41(4)34(29)47)26-8-9-37-33(27(26)22-46)45-13-12-44-30(35(45)48)16-24-18-36(2,3)19-31(24)44;/h6-9,12-13,16-17,20,23,46H,10-11,14-15,18-19,21-22H2,1-5H3,(H,38,39);1H2/t23-;/m0./s1
• InChIKey: YFNGVOOCWGLVPS-BQAIUKQQSA-N
• XLogP: 3.27
• TPSA: 135.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.88
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane (CID 165100404) is 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane is COCCN1CCN(c2ccc(Nc3cc(-c4ccnc(-n5ccn6c7c(cc6c5=O)CC(C)(C)C7)c4CO)nn(C)c3=O)nc2)[C@@H](C)C1.S.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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 YFNGVOOCWGLVPS-BQAIUKQQSA-N. The full InChI is InChI=1S/C36H43N9O4.H2S/c1-23-21-42(14-15-49-5)10-11-43(23)25-6-7-32(38-20-25)39-29-17-28(40-41(4)34(29)47)26-8-9-37-33(27(26)22-46)45-13-12-44-30(35(45)48)16-24-18-36(2,3)19-31(24)44;/h6-9,12-13,16-17,20,23,46H,10-11,14-15,18-19,21-22H2,1-5H3,(H,38,39);1H2/t23-;/m0./s1.

What are the key properties of 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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 699.88 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-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 165100404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).