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

C32H34N6O3 — CID 118910860

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

2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 118910860) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 118910860
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: Cc1c(-c2cc(Nc3ccc(N4CC(O)C4)cn3)c(=O)n(C)c2)cccc1N1CCn2c(cc3c2CCCC3)C1=O
• InChI: InChI=1S/C32H34N6O3/c1-20-25(7-5-9-27(20)38-13-12-37-28-8-4-3-6-21(28)15-29(37)32(38)41)22-14-26(31(40)35(2)17-22)34-30-11-10-23(16-33-30)36-18-24(39)19-36/h5,7,9-11,14-17,24,39H,3-4,6,8,12-13,18-19H2,1-2H3,(H,33,34)
• InChIKey: ZRDMEJVBCSOAIC-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 118910860) is 2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

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

The canonical SMILES for 2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cc1c(-c2cc(Nc3ccc(N4CC(O)C4)cn3)c(=O)n(C)c2)cccc1N1CCn2c(cc3c2CCCC3)C1=O.

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

The InChIKey is ZRDMEJVBCSOAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-20-25(7-5-9-27(20)38-13-12-37-28-8-4-3-6-21(28)15-29(37)32(38)41)22-14-26(31(40)35(2)17-22)34-30-11-10-23(16-33-30)36-18-24(39)19-36/h5,7,9-11,14-17,24,39H,3-4,6,8,12-13,18-19H2,1-2H3,(H,33,34).

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

2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 550.66 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 118910860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).