2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C32H36N8O3 — CID 138744831

About 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 138744831) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 138744831
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: Cn1cc(-c2cncc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCNCC3)cn2)c1=O
• InChI: InChI=1S/C32H36N8O3/c1-37-19-22(14-26(31(37)42)36-30-7-6-23(16-35-30)38-10-8-33-9-11-38)24-17-34-18-29(25(24)20-41)40-13-12-39-27-5-3-2-4-21(27)15-28(39)32(40)43/h6-7,14-19,33,41H,2-5,8-13,20H2,1H3,(H,35,36)
• InChIKey: LPVNQKUXGQJKJQ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 138744831) is 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cncc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCNCC3)cn2)c1=O.

What is the InChIKey of 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The InChIKey is LPVNQKUXGQJKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-37-19-22(14-26(31(37)42)36-30-7-6-23(16-35-30)38-10-8-33-9-11-38)24-17-34-18-29(25(24)20-41)40-13-12-39-27-5-3-2-4-21(27)15-28(39)32(40)43/h6-7,14-19,33,41H,2-5,8-13,20H2,1H3,(H,35,36).

What are the key properties of 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 580.69 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(hydroxymethyl)-5-[1-methyl-6-oxo-5-[(5-piperazin-1-yl-2-pyridinyl)amino]-3-pyridinyl]-3-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 138744831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).