2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C35H38FN5O3 — CID 58043761

IUPAC2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCN1CCc2nc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C35H38FN5O3/c1-3-39-11-10-30-23(20-39)8-9-27(37-30)15-24-14-25(19-38(2)34(24)43)28-17-26(36)18-32(29(28)21-42)41-13-12-40-31-7-5-4-6-22(31)16-33(40)35(41)44/h8-9,14,16-19,42H,3-7,10-13,15,20-21H2,1-2H3
InChIKeyCAGVGUHGMRUQMI-UHFFFAOYSA-N
MW595.72 g/mol
LogP4.39
Rot. Bonds6

About 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58043761) has the molecular formula C35H38FN5O3 and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID58043761
Molecular FormulaC35H38FN5O3
Molecular Weight595.72 g/mol
Exact Mass595.30
IUPAC Name2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCN1CCc2nc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)ccc2C1
InChIInChI=1S/C35H38FN5O3/c1-3-39-11-10-30-23(20-39)8-9-27(37-30)15-24-14-25(19-38(2)34(24)43)28-17-26(36)18-32(29(28)21-42)41-13-12-40-31-7-5-4-6-22(31)16-33(40)35(41)44/h8-9,14,16-19,42H,3-7,10-13,15,20-21H2,1-2H3
InChIKeyCAGVGUHGMRUQMI-UHFFFAOYSA-N
XLogP4.39
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.72
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-fluoro-2-(hydroxymethyl)-3-(1-methyl-5-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 67016212
(S)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526523
(R)-2-(3-(5-(5-(3,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)-phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526524
(R)-2-(3-(5-(5-(2,4-dimethylpiperazin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5-fluoro-2-(hydroxymethyl)phenyl)-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one
CID 71526687
2-[3-[5-[[5-[(2S)-2,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 71554042
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
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
10-(3-{5-[(6-Ethyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-5-fluoro-2-(hydroxymethyl)phenyl)-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 58044000
10-[5-Fluoro-2-(hydroxymethyl)-3-[4-methyl-6-[4-(1-methylpiperidin-4-yl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 58044199
10-(1-Azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 70935773
2-[3-[5-[[5-(4-Ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596325
2-[5-Fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54596326

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58043761) is 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-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-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CCN1CCc2nc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)ccc2C1.
What is the InChIKey of 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is CAGVGUHGMRUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O3/c1-3-39-11-10-30-23(20-39)8-9-27(37-30)15-24-14-25(19-38(2)34(24)43)28-17-26(36)18-32(29(28)21-42)41-13-12-40-31-7-5-4-6-22(31)16-33(40)35(41)44/h8-9,14,16-19,42H,3-7,10-13,15,20-21H2,1-2H3.
What are the key properties of 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 595.72 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58043761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).