4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)

C54H63N13O3S5 — CID 159700631

About 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one) (PubChem CID 159700631) has the molecular formula C54H63N13O3S5 and a molecular weight of 1102.52 g/mol. Its IUPAC name is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one).

Molecular Properties

• Compound Name: 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)
• PubChem CID: 159700631
• Molecular Formula: C54H63N13O3S5
• Molecular Weight: 1102.52 g/mol
• Exact Mass: 1101.38
• IUPAC Name: 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)
• SMILES: CN1CCN(c2ccc(Nc3ncc4sc5c(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.CSc1ncc2sc3c(c2n1)C1(CCCCC1)CNC3=O.CSc1ncc2sc3c(c2n1)C1(CCCCC1)CNC3=O
• InChI: InChI=1S/C24H29N7OS.2C15H17N3OS2/c1-30-9-11-31(12-10-30)16-5-6-18(25-13-16)28-23-26-14-17-20(29-23)19-21(33-17)22(32)27-15-24(19)7-3-2-4-8-24;2*1-20-14-16-7-9-11(18-14)10-12(21-9)13(19)17-8-15(10)5-3-2-4-6-15/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,27,32)(H,25,26,28,29);2*7H,2-6,8H2,1H3,(H,17,19)
• InChIKey: MXOOLOICLDXUGR-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 196.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.52
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)?

The IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one) (CID 159700631) is 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one).

What is the SMILES notation for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)?

The canonical SMILES for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one) is CN1CCN(c2ccc(Nc3ncc4sc5c(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1.CSc1ncc2sc3c(c2n1)C1(CCCCC1)CNC3=O.CSc1ncc2sc3c(c2n1)C1(CCCCC1)CNC3=O.

What is the InChIKey of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)?

The InChIKey is MXOOLOICLDXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS.2C15H17N3OS2/c1-30-9-11-31(12-10-30)16-5-6-18(25-13-16)28-23-26-14-17-20(29-23)19-21(33-17)22(32)27-15-24(19)7-3-2-4-8-24;2*1-20-14-16-7-9-11(18-14)10-12(21-9)13(19)17-8-15(10)5-3-2-4-6-15/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,27,32)(H,25,26,28,29);2*7H,2-6,8H2,1H3,(H,17,19).

What are the key properties of 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one)?

4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one) has a molecular weight of 1102.52 g/mol, XLogP of 10.24, 5 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]spiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one;bis(4-methylsulfanylspiro[8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-13,1'-cyclohexane]-10-one) is sourced from PubChem (CID 159700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).