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

C35H39FN6O3 — CID 54596729

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C35H39FN6O3/c1-39-13-11-23(12-14-39)22-7-9-26(10-8-22)37-33-35(45)40(2)20-29(38-33)27-18-25(36)19-31(28(27)21-43)42-16-15-41-30-6-4-3-5-24(30)17-32(41)34(42)44/h7-10,17-20,23,43H,3-6,11-16,21H2,1-2H3,(H,37,38)
InChIKeyCNSPCCAHCBDBEU-UHFFFAOYSA-N
MW610.73 g/mol
LogP4.97
Rot. Bonds6

About 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-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-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596729) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-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-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596729
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C35H39FN6O3/c1-39-13-11-23(12-14-39)22-7-9-26(10-8-22)37-33-35(45)40(2)20-29(38-33)27-18-25(36)19-31(28(27)21-43)42-16-15-41-30-6-4-3-5-24(30)17-32(41)34(42)44/h7-10,17-20,23,43H,3-6,11-16,21H2,1-2H3,(H,37,38)
InChIKeyCNSPCCAHCBDBEU-UHFFFAOYSA-N
XLogP4.97
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-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-[4-(1-methylpiperidin-4-yl)anilino]-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-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596729) is 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-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-[4-(1-methylpiperidin-4-yl)anilino]-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-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCC(c2ccc(Nc3nc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is CNSPCCAHCBDBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-39-13-11-23(12-14-39)22-7-9-26(10-8-22)37-33-35(45)40(2)20-29(38-33)27-18-25(36)19-31(28(27)21-43)42-16-15-41-30-6-4-3-5-24(30)17-32(41)34(42)44/h7-10,17-20,23,43H,3-6,11-16,21H2,1-2H3,(H,37,38).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-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-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 610.73 g/mol, XLogP of 4.97, 6 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-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).