2-[3-[5-[[5-[(3S)-3,4-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

C35H40FN7O3 — CID 71526523

About 2-[3-[5-[[5-[(3S)-3,4-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

2-[3-[5-[[5-[(3S)-3,4-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 (PubChem CID 71526523) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is 2-[3-[5-[[5-[(3S)-3,4-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.

Molecular Properties

• Compound Name: 2-[3-[5-[[5-[(3S)-3,4-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
• PubChem CID: 71526523
• Molecular Formula: C35H40FN7O3
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.32
• IUPAC Name: 2-[3-[5-[[5-[(3S)-3,4-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
• SMILES: C[C@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CCN1C
• InChI: InChI=1S/C35H40FN7O3/c1-22-19-41(11-10-39(22)2)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m0/s1
• InChIKey: KHEMWLCBEWRTAE-QFIPXVFZSA-N
• XLogP: 4.30
• TPSA: 98.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-[(3S)-3,4-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?

The IUPAC name of 2-[3-[5-[[5-[(3S)-3,4-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 71526523) is 2-[3-[5-[[5-[(3S)-3,4-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.

What is the SMILES notation for 2-[3-[5-[[5-[(3S)-3,4-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?

The canonical SMILES for 2-[3-[5-[[5-[(3S)-3,4-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 is C[C@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CCN1C.

What is the InChIKey of 2-[3-[5-[[5-[(3S)-3,4-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?

The InChIKey is KHEMWLCBEWRTAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H40FN7O3/c1-22-19-41(11-10-39(22)2)26-8-9-33(37-18-26)38-29-14-24(20-40(3)34(29)45)27-16-25(36)17-31(28(27)21-44)43-13-12-42-30-7-5-4-6-23(30)15-32(42)35(43)46/h8-9,14-18,20,22,44H,4-7,10-13,19,21H2,1-3H3,(H,37,38)/t22-/m0/s1.

What are the key properties of 2-[3-[5-[[5-[(3S)-3,4-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?

2-[3-[5-[[5-[(3S)-3,4-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 has a molecular weight of 625.75 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[5-[(3S)-3,4-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 is sourced from PubChem (CID 71526523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).