4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide

C21H21IN4O — CID 137249549

IUPAC4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide
SMILESCC1=C/C=C(c2cc3c(N4CCN(C(=O)I)CC4)ccnn3c2)\C=C/C=C\1
InChIInChI=1S/C21H21IN4O/c1-16-4-2-3-5-17(7-6-16)18-14-20-19(8-9-23-26(20)15-18)24-10-12-25(13-11-24)21(22)27/h2-9,14-15H,10-13H2,1H3/b3-2-,4-2-,5-3-,7-6-,16-4-,16-6-,17-5+,17-7+
InChIKeyKRYCEOLTORAUQE-PPHAOJFASA-N
MW472.33 g/mol
LogP4.47
Rot. Bonds2

About 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide

4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide (PubChem CID 137249549) has the molecular formula C21H21IN4O and a molecular weight of 472.33 g/mol. Its IUPAC name is 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide.

Molecular Properties

Compound Name4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide
PubChem CID137249549
Molecular FormulaC21H21IN4O
Molecular Weight472.33 g/mol
Exact Mass472.08
IUPAC Name4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide
SMILESCC1=C/C=C(c2cc3c(N4CCN(C(=O)I)CC4)ccnn3c2)\C=C/C=C\1
InChIInChI=1S/C21H21IN4O/c1-16-4-2-3-5-17(7-6-16)18-14-20-19(8-9-23-26(20)15-18)24-10-12-25(13-11-24)21(22)27/h2-9,14-15H,10-13H2,1H3/b3-2-,4-2-,5-3-,7-6-,16-4-,16-6-,17-5+,17-7+
InChIKeyKRYCEOLTORAUQE-PPHAOJFASA-N
XLogP4.47
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide?
The IUPAC name of 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide (CID 137249549) is 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide.
What is the SMILES notation for 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide?
The canonical SMILES for 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide is CC1=C/C=C(c2cc3c(N4CCN(C(=O)I)CC4)ccnn3c2)\C=C/C=C\1.
What is the InChIKey of 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide?
The InChIKey is KRYCEOLTORAUQE-PPHAOJFASA-N. The full InChI is InChI=1S/C21H21IN4O/c1-16-4-2-3-5-17(7-6-16)18-14-20-19(8-9-23-26(20)15-18)24-10-12-25(13-11-24)21(22)27/h2-9,14-15H,10-13H2,1H3/b3-2-,4-2-,5-3-,7-6-,16-4-,16-6-,17-5+,17-7+.
What are the key properties of 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide?
4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide has a molecular weight of 472.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1E,3Z,5Z,7Z)-4-methylcycloocta-1,3,5,7-tetraen-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl iodide is sourced from PubChem (CID 137249549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).