methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C18H21N5O4 — CID 154569079

IUPACmethyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cnc4cccnn34)CC(=O)N21
InChIInChI=1S/C18H21N5O4/c1-3-13-12(18(26)27-2)7-11-9-21(10-16(24)22(11)13)17(25)14-8-19-15-5-4-6-20-23(14)15/h4-6,8,11-13H,3,7,9-10H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyTUDYGFGPTCFFAE-AVGNSLFASA-N
MW371.40 g/mol
LogP0.35
Rot. Bonds3

About methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 154569079) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID154569079
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cnc4cccnn34)CC(=O)N21
InChIInChI=1S/C18H21N5O4/c1-3-13-12(18(26)27-2)7-11-9-21(10-16(24)22(11)13)17(25)14-8-19-15-5-4-6-20-23(14)15/h4-6,8,11-13H,3,7,9-10H2,1-2H3/t11-,12-,13-/m0/s1
InChIKeyTUDYGFGPTCFFAE-AVGNSLFASA-N
XLogP0.35
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 154569079) is methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC[C@H]1[C@@H](C(=O)OC)C[C@H]2CN(C(=O)c3cnc4cccnn34)CC(=O)N21.
What is the InChIKey of methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is TUDYGFGPTCFFAE-AVGNSLFASA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-13-12(18(26)27-2)7-11-9-21(10-16(24)22(11)13)17(25)14-8-19-15-5-4-6-20-23(14)15/h4-6,8,11-13H,3,7,9-10H2,1-2H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154569079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).