1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C31H41N5O3S — CID 134384862

About 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134384862) has the molecular formula C31H41N5O3S and a molecular weight of 563.77 g/mol. Its IUPAC name is 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 134384862
• Molecular Formula: C31H41N5O3S
• Molecular Weight: 563.77 g/mol
• Exact Mass: 563.29
• IUPAC Name: 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: CC1CC=CC2=C1C(N1CN(C(C)CN3CCN(C)CC3)C(=O)c3c(O)c(=O)ccn31)C1=C(C=CCC1C)SC2
• InChI: InChI=1S/C31H41N5O3S/c1-20-7-5-9-23-18-40-25-10-6-8-21(2)27(25)28(26(20)23)36-19-34(22(3)17-33-15-13-32(4)14-16-33)31(39)29-30(38)24(37)11-12-35(29)36/h5-6,9-12,20-22,28,38H,7-8,13-19H2,1-4H3
• InChIKey: LUTDKNTWAAMUKK-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.77
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134384862) is 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC1CC=CC2=C1C(N1CN(C(C)CN3CCN(C)CC3)C(=O)c3c(O)c(=O)ccn31)C1=C(C=CCC1C)SC2.

What is the InChIKey of 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is LUTDKNTWAAMUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3S/c1-20-7-5-9-23-18-40-25-10-6-8-21(2)27(25)28(26(20)23)36-19-34(22(3)17-33-15-13-32(4)14-16-33)31(39)29-30(38)24(37)11-12-35(29)36/h5-6,9-12,20-22,28,38H,7-8,13-19H2,1-4H3.

What are the key properties of 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 563.77 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,10-dimethyl-1,2,6,9,10,11-hexahydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134384862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).