3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

C28H35N7O5 — CID 178115136

IUPAC3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
SMILESCN1CCC(O)(CN(N)/C=C\N)C1.CNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C=O)c(C)c34)ccc12
InChIInChI=1S/C20H17N3O4.C8H18N4O/c1-11-13(10-24)9-23-19(11)16(6-7-22-23)27-14-4-5-15-17(8-14)26-12(2)18(15)20(25)21-3;1-11-4-2-8(13,6-11)7-12(10)5-3-9/h4-10H,1-3H3,(H,21,25);3,5,13H,2,4,6-7,9-10H2,1H3/b;5-3-
InChIKeyZATLBFYSWOXIFE-PJAIOPLOSA-N
MW549.63 g/mol
LogP2.32
Rot. Bonds7

About 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide

3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (PubChem CID 178115136) has the molecular formula C28H35N7O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
PubChem CID178115136
Molecular FormulaC28H35N7O5
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC Name3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
SMILESCN1CCC(O)(CN(N)/C=C\N)C1.CNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C=O)c(C)c34)ccc12
InChIInChI=1S/C20H17N3O4.C8H18N4O/c1-11-13(10-24)9-23-19(11)16(6-7-22-23)27-14-4-5-15-17(8-14)26-12(2)18(15)20(25)21-3;1-11-4-2-8(13,6-11)7-12(10)5-3-9/h4-10H,1-3H3,(H,21,25);3,5,13H,2,4,6-7,9-10H2,1H3/b;5-3-
InChIKeyZATLBFYSWOXIFE-PJAIOPLOSA-N
XLogP2.32
TPSA164.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The IUPAC name of 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide (CID 178115136) is 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is CN1CCC(O)(CN(N)/C=C\N)C1.CNC(=O)c1c(C)oc2cc(Oc3ccnn4cc(C=O)c(C)c34)ccc12.
What is the InChIKey of 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
The InChIKey is ZATLBFYSWOXIFE-PJAIOPLOSA-N. The full InChI is InChI=1S/C20H17N3O4.C8H18N4O/c1-11-13(10-24)9-23-19(11)16(6-7-22-23)27-14-4-5-15-17(8-14)26-12(2)18(15)20(25)21-3;1-11-4-2-8(13,6-11)7-12(10)5-3-9/h4-10H,1-3H3,(H,21,25);3,5,13H,2,4,6-7,9-10H2,1H3/b;5-3-.
What are the key properties of 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide?
3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-1-methylpyrrolidin-3-ol;6-(6-formyl-5-methylpyrrolo[1,2-b]pyridazin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178115136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).