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

C32H34N6O3 — CID 54597106

IUPAC2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(C3CNC3)cn2)c1=O
InChIInChI=1S/C32H34N6O3/c1-36-18-22(13-26(31(36)40)35-30-10-9-21(17-34-30)23-15-33-16-23)24-6-4-8-28(25(24)19-39)38-12-11-37-27-7-3-2-5-20(27)14-29(37)32(38)41/h4,6,8-10,13-14,17-18,23,33,39H,2-3,5,7,11-12,15-16,19H2,1H3,(H,34,35)
InChIKeyZFBKKNJFBUZHRZ-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.71
Rot. Bonds6

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

2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54597106) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54597106
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(C3CNC3)cn2)c1=O
InChIInChI=1S/C32H34N6O3/c1-36-18-22(13-26(31(36)40)35-30-10-9-21(17-34-30)23-15-33-16-23)24-6-4-8-28(25(24)19-39)38-12-11-37-27-7-3-2-5-20(27)14-29(37)32(38)41/h4,6,8-10,13-14,17-18,23,33,39H,2-3,5,7,11-12,15-16,19H2,1H3,(H,34,35)
InChIKeyZFBKKNJFBUZHRZ-UHFFFAOYSA-N
XLogP3.71
TPSA104.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54597106) is 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(C3CNC3)cn2)c1=O.
What is the InChIKey of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is ZFBKKNJFBUZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-36-18-22(13-26(31(36)40)35-30-10-9-21(17-34-30)23-15-33-16-23)24-6-4-8-28(25(24)19-39)38-12-11-37-27-7-3-2-5-20(27)14-29(37)32(38)41/h4,6,8-10,13-14,17-18,23,33,39H,2-3,5,7,11-12,15-16,19H2,1H3,(H,34,35).
What are the key properties of 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 550.66 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54597106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).