2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C36H40N10O3 — CID 71557302

IUPAC2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)nn3ccnc23)nc1
InChIInChI=1S/C36H40N10O3/c1-23-19-42(26-21-49-22-26)12-13-43(23)25-6-7-33(39-18-25)40-30-17-29(41-46-11-10-38-35(30)46)27-8-9-37-34(28(27)20-47)45-15-14-44-31-5-3-2-4-24(31)16-32(44)36(45)48/h6-11,16-18,23,26,47H,2-5,12-15,19-22H2,1H3,(H,39,40)/t23-/m0/s1
InChIKeyBFYSLCXHYCXFMX-QHCPKHFHSA-N
MW660.78 g/mol
LogP3.67
Rot. Bonds7

About 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71557302) has the molecular formula C36H40N10O3 and a molecular weight of 660.78 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID71557302
Molecular FormulaC36H40N10O3
Molecular Weight660.78 g/mol
Exact Mass660.33
IUPAC Name2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)nn3ccnc23)nc1
InChIInChI=1S/C36H40N10O3/c1-23-19-42(26-21-49-22-26)12-13-43(23)25-6-7-33(39-18-25)40-30-17-29(41-46-11-10-38-35(30)46)27-8-9-37-34(28(27)20-47)45-15-14-44-31-5-3-2-4-24(31)16-32(44)36(45)48/h6-11,16-18,23,26,47H,2-5,12-15,19-22H2,1H3,(H,39,40)/t23-/m0/s1
InChIKeyBFYSLCXHYCXFMX-QHCPKHFHSA-N
XLogP3.67
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-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-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71557302) is 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)nn3ccnc23)nc1.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is BFYSLCXHYCXFMX-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H40N10O3/c1-23-19-42(26-21-49-22-26)12-13-43(23)25-6-7-33(39-18-25)40-30-17-29(41-46-11-10-38-35(30)46)27-8-9-37-34(28(27)20-47)45-15-14-44-31-5-3-2-4-24(31)16-32(44)36(45)48/h6-11,16-18,23,26,47H,2-5,12-15,19-22H2,1H3,(H,39,40)/t23-/m0/s1.
What are the key properties of 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 660.78 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71557302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).