2-[3-(hydroxymethyl)-4-[8-[[5-[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

C35H38N10O3 — CID 71557135

IUPAC2-[3-(hydroxymethyl)-4-[8-[[5-[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
SMILESO=C1c2cc3c(n2CCN1c1nccc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)CCCC3
InChIInChI=1S/C35H38N10O3/c46-20-27-26(7-8-36-33(27)44-16-15-43-30-4-2-1-3-23(30)17-31(43)35(44)47)28-18-29(34-37-9-10-45(34)40-28)39-32-6-5-24(19-38-32)41-11-13-42(14-12-41)25-21-48-22-25/h5-10,17-19,25,46H,1-4,11-16,20-22H2,(H,38,39)
InChIKeyFTSQFRMNPGWRKB-UHFFFAOYSA-N
MW646.76 g/mol
LogP3.28
Rot. Bonds7

About 2-[3-(hydroxymethyl)-4-[8-[[5-[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-[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 71557135) has the molecular formula C35H38N10O3 and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[8-[[5-[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-[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 CID71557135
Molecular FormulaC35H38N10O3
Molecular Weight646.76 g/mol
Exact Mass646.31
IUPAC Name2-[3-(hydroxymethyl)-4-[8-[[5-[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
SMILESO=C1c2cc3c(n2CCN1c1nccc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)CCCC3
InChIInChI=1S/C35H38N10O3/c46-20-27-26(7-8-36-33(27)44-16-15-43-30-4-2-1-3-23(30)17-31(43)35(44)47)28-18-29(34-37-9-10-45(34)40-28)39-32-6-5-24(19-38-32)41-11-13-42(14-12-41)25-21-48-22-25/h5-10,17-19,25,46H,1-4,11-16,20-22H2,(H,38,39)
InChIKeyFTSQFRMNPGWRKB-UHFFFAOYSA-N
XLogP3.28
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(hydroxymethyl)-4-[8-[[5-[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-[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-[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 71557135) is 2-[3-(hydroxymethyl)-4-[8-[[5-[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-[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-[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 O=C1c2cc3c(n2CCN1c1nccc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4n2)c1CO)CCCC3.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[8-[[5-[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 FTSQFRMNPGWRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N10O3/c46-20-27-26(7-8-36-33(27)44-16-15-43-30-4-2-1-3-23(30)17-31(43)35(44)47)28-18-29(34-37-9-10-45(34)40-28)39-32-6-5-24(19-38-32)41-11-13-42(14-12-41)25-21-48-22-25/h5-10,17-19,25,46H,1-4,11-16,20-22H2,(H,38,39).
What are the key properties of 2-[3-(hydroxymethyl)-4-[8-[[5-[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-[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 646.76 g/mol, XLogP of 3.28, 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-[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 71557135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).