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

C20H26N6O4 — CID 155504707

IUPAC(6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)NCCOC)C[C@H]2CN(C(=O)c3cnc4cccnn34)CC(=O)N21
InChIInChI=1S/C20H26N6O4/c1-3-15-14(19(28)21-7-8-30-2)9-13-11-24(12-18(27)25(13)15)20(29)16-10-22-17-5-4-6-23-26(16)17/h4-6,10,13-15H,3,7-9,11-12H2,1-2H3,(H,21,28)/t13-,14-,15-/m0/s1
InChIKeyWUANMMXSDXLCCY-KKUMJFAQSA-N
MW414.47 g/mol
LogP-0.06
Rot. Bonds6

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

(6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 155504707) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID155504707
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name(6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC[C@H]1[C@@H](C(=O)NCCOC)C[C@H]2CN(C(=O)c3cnc4cccnn34)CC(=O)N21
InChIInChI=1S/C20H26N6O4/c1-3-15-14(19(28)21-7-8-30-2)9-13-11-24(12-18(27)25(13)15)20(29)16-10-22-17-5-4-6-23-26(16)17/h4-6,10,13-15H,3,7-9,11-12H2,1-2H3,(H,21,28)/t13-,14-,15-/m0/s1
InChIKeyWUANMMXSDXLCCY-KKUMJFAQSA-N
XLogP-0.06
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 155504707) is (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC[C@H]1[C@@H](C(=O)NCCOC)C[C@H]2CN(C(=O)c3cnc4cccnn34)CC(=O)N21.
What is the InChIKey of (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is WUANMMXSDXLCCY-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-3-15-14(19(28)21-7-8-30-2)9-13-11-24(12-18(27)25(13)15)20(29)16-10-22-17-5-4-6-23-26(16)17/h4-6,10,13-15H,3,7-9,11-12H2,1-2H3,(H,21,28)/t13-,14-,15-/m0/s1.
What are the key properties of (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 414.47 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8aS)-6-ethyl-2-(imidazo[1,2-b]pyridazine-3-carbonyl)-N-(2-methoxyethyl)-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 155504707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).