2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C33H35FN6O3 — CID 54596799

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCc2cc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C33H35FN6O3/c1-37-10-9-20-13-24(8-7-22(20)17-37)35-31-33(43)38(2)18-27(36-31)25-15-23(34)16-29(26(25)19-41)40-12-11-39-28-6-4-3-5-21(28)14-30(39)32(40)42/h7-8,13-16,18,41H,3-6,9-12,17,19H2,1-2H3,(H,35,36)
InChIKeyANHJHQXCTUZJBH-UHFFFAOYSA-N
MW582.68 g/mol
LogP4.15
Rot. Bonds5

About 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596799) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596799
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCc2cc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C33H35FN6O3/c1-37-10-9-20-13-24(8-7-22(20)17-37)35-31-33(43)38(2)18-27(36-31)25-15-23(34)16-29(26(25)19-41)40-12-11-39-28-6-4-3-5-21(28)14-30(39)32(40)42/h7-8,13-16,18,41H,3-6,9-12,17,19H2,1-2H3,(H,35,36)
InChIKeyANHJHQXCTUZJBH-UHFFFAOYSA-N
XLogP4.15
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]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-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596799) is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCc2cc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)ccc2C1.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is ANHJHQXCTUZJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-37-10-9-20-13-24(8-7-22(20)17-37)35-31-33(43)38(2)18-27(36-31)25-15-23(34)16-29(26(25)19-41)40-12-11-39-28-6-4-3-5-21(28)14-30(39)32(40)42/h7-8,13-16,18,41H,3-6,9-12,17,19H2,1-2H3,(H,35,36).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 582.68 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).