2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C34H39FN6O3 — CID 58043811

IUPAC2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCc1c(-c2cc(Nc3ccc(OCCN(C)C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C34H39FN6O3/c1-5-26-27(18-24(35)19-30(26)41-13-12-40-29-9-7-6-8-22(29)17-31(40)34(41)43)23-16-28(33(42)39(4)21-23)37-32-11-10-25(20-36-32)44-15-14-38(2)3/h10-11,16-21H,5-9,12-15H2,1-4H3,(H,36,37)
InChIKeyBEKHKKFOHDQVDA-UHFFFAOYSA-N
MW598.72 g/mol
LogP5.17
Rot. Bonds9

About 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58043811) has the molecular formula C34H39FN6O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID58043811
Molecular FormulaC34H39FN6O3
Molecular Weight598.72 g/mol
Exact Mass598.31
IUPAC Name2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCc1c(-c2cc(Nc3ccc(OCCN(C)C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C34H39FN6O3/c1-5-26-27(18-24(35)19-30(26)41-13-12-40-29-9-7-6-8-22(29)17-31(40)34(41)43)23-16-28(33(42)39(4)21-23)37-32-11-10-25(20-36-32)44-15-14-38(2)3/h10-11,16-21H,5-9,12-15H2,1-4H3,(H,36,37)
InChIKeyBEKHKKFOHDQVDA-UHFFFAOYSA-N
XLogP5.17
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-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-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58043811) is 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CCc1c(-c2cc(Nc3ccc(OCCN(C)C)cn3)c(=O)n(C)c2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is BEKHKKFOHDQVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O3/c1-5-26-27(18-24(35)19-30(26)41-13-12-40-29-9-7-6-8-22(29)17-31(40)34(41)43)23-16-28(33(42)39(4)21-23)37-32-11-10-25(20-36-32)44-15-14-38(2)3/h10-11,16-21H,5-9,12-15H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 598.72 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58043811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).