1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C30H34N6O3S — CID 71240572

About 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 71240572) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 71240572
• Molecular Formula: C30H34N6O3S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.24
• IUPAC Name: 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(-c3cccc4c3c(C)cn4S(=O)(=O)c3ccc(C)cc3)nc3c2CNCC3)C(C)C1
• InChI: InChI=1S/C30H34N6O3S/c1-19-8-10-23(11-9-19)40(38,39)36-17-20(2)28-24(6-5-7-27(28)36)29-32-26-12-13-31-16-25(26)30(33-29)35-15-14-34(22(4)37)18-21(35)3/h5-11,17,21,31H,12-16,18H2,1-4H3
• InChIKey: QDKKFSGNJOEZAH-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 100.43 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	558.71
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 71240572) is 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3cccc4c3c(C)cn4S(=O)(=O)c3ccc(C)cc3)nc3c2CNCC3)C(C)C1.

What is the InChIKey of 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is QDKKFSGNJOEZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-19-8-10-23(11-9-19)40(38,39)36-17-20(2)28-24(6-5-7-27(28)36)29-32-26-12-13-31-16-25(26)30(33-29)35-15-14-34(22(4)37)18-21(35)3/h5-11,17,21,31H,12-16,18H2,1-4H3.

What are the key properties of 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 558.71 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-[2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71240572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).