2-[2-ethyl-5-fluoro-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

C34H37FN6O2 — CID 58043926

IUPAC2-[2-ethyl-5-fluoro-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
SMILESCCc1c(-c2cn(C)c(=O)c(Nc3ccc4c(c3)CCN(C)C4)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C34H37FN6O2/c1-4-26-27(17-24(35)18-30(26)41-14-13-40-29-8-6-5-7-22(29)16-31(40)33(41)42)28-20-39(3)34(43)32(37-28)36-25-10-9-23-19-38(2)12-11-21(23)15-25/h9-10,15-18,20H,4-8,11-14,19H2,1-3H3,(H,36,37)
InChIKeyOXNYWKMEVCRZCX-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-ethyl-5-fluoro-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-[2-ethyl-5-fluoro-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 58043926) has the molecular formula C34H37FN6O2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[2-ethyl-5-fluoro-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-[2-ethyl-5-fluoro-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 CID58043926
Molecular FormulaC34H37FN6O2
Molecular Weight580.71 g/mol
Exact Mass580.30
IUPAC Name2-[2-ethyl-5-fluoro-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
SMILESCCc1c(-c2cn(C)c(=O)c(Nc3ccc4c(c3)CCN(C)C4)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C34H37FN6O2/c1-4-26-27(17-24(35)18-30(26)41-14-13-40-29-8-6-5-7-22(29)16-31(40)33(41)42)28-20-39(3)34(43)32(37-28)36-25-10-9-23-19-38(2)12-11-21(23)15-25/h9-10,15-18,20H,4-8,11-14,19H2,1-3H3,(H,36,37)
InChIKeyOXNYWKMEVCRZCX-UHFFFAOYSA-N
XLogP5.22
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-ethyl-5-fluoro-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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Launch Full Analysis

Related Compounds

10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
CID 58044182
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596582
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58044128
[4-fluoro-2-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016300
[4-fluoro-2-[5-[4-[3-(fluoromethyl)-4-methylpiperazin-1-yl]anilino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 90328422
[4-fluoro-2-[8-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-a]pyrazin-6-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 86684129
[4-fluoro-2-[1-methyl-5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016203
[4-[4-methyl-6-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrazin-2-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684366
[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 86661256
2-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 86684155
2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596871
2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 161197909

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-fluoro-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-[2-ethyl-5-fluoro-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 58043926) is 2-[2-ethyl-5-fluoro-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-[2-ethyl-5-fluoro-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-[2-ethyl-5-fluoro-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 CCc1c(-c2cn(C)c(=O)c(Nc3ccc4c(c3)CCN(C)C4)n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of 2-[2-ethyl-5-fluoro-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 OXNYWKMEVCRZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O2/c1-4-26-27(17-24(35)18-30(26)41-14-13-40-29-8-6-5-7-22(29)16-31(40)33(41)42)28-20-39(3)34(43)32(37-28)36-25-10-9-23-19-38(2)12-11-21(23)15-25/h9-10,15-18,20H,4-8,11-14,19H2,1-3H3,(H,36,37).
What are the key properties of 2-[2-ethyl-5-fluoro-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-[2-ethyl-5-fluoro-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 580.71 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-fluoro-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 58043926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).