[4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone

C28H37N5O2 — CID 145385161

IUPAC[4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESC=C/C=C(\C=C/C(C)C1(N)CCOCC1)c1cc2c(N3CCN(C(=O)C4CC4)CC3)ccnn2c1
InChIInChI=1S/C28H37N5O2/c1-3-4-22(6-5-21(2)28(29)10-17-35-18-11-28)24-19-26-25(9-12-30-33(26)20-24)31-13-15-32(16-14-31)27(34)23-7-8-23/h3-6,9,12,19-21,23H,1,7-8,10-11,13-18,29H2,2H3/b6-5-,22-4+
InChIKeyHDCZHHNMVMRQEV-SENYGECWSA-N
MW475.64 g/mol
LogP3.66
Rot. Bonds7

About [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone

[4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 145385161) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID145385161
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name[4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESC=C/C=C(\C=C/C(C)C1(N)CCOCC1)c1cc2c(N3CCN(C(=O)C4CC4)CC3)ccnn2c1
InChIInChI=1S/C28H37N5O2/c1-3-4-22(6-5-21(2)28(29)10-17-35-18-11-28)24-19-26-25(9-12-30-33(26)20-24)31-13-15-32(16-14-31)27(34)23-7-8-23/h3-6,9,12,19-21,23H,1,7-8,10-11,13-18,29H2,2H3/b6-5-,22-4+
InChIKeyHDCZHHNMVMRQEV-SENYGECWSA-N
XLogP3.66
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[4-(3-methylphenyl)piperazin-1-yl]-[4-(morpholine-4-carbonyl)cyclohexyl]methanone
CID 109146784
[4-(4-aminooxane-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 115294224
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
[3-[4-[6-[5-[4-methoxy-1-[(2S)-1-methoxypropan-2-yl]piperidin-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]cyclobutyl]-methylidyneazanium
CID 148745259
[4-(3-amino-4-pyridinyl)piperazin-1-yl]-cyclopentylmethanone
CID 43462423
[4-(3-amino-4-pyridinyl)piperazin-1-yl]-cyclobutylmethanone
CID 43462424
[(3R,6S)-6-amino-1-(oxan-4-yl)azepan-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 165422291
[4-(3-chlorophenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 78802038
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 83290450
[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-(oxolan-3-yl)methanone
CID 84589797
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 110406768

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone (CID 145385161) is [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone is C=C/C=C(\C=C/C(C)C1(N)CCOCC1)c1cc2c(N3CCN(C(=O)C4CC4)CC3)ccnn2c1.
What is the InChIKey of [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is HDCZHHNMVMRQEV-SENYGECWSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-3-4-22(6-5-21(2)28(29)10-17-35-18-11-28)24-19-26-25(9-12-30-33(26)20-24)31-13-15-32(16-14-31)27(34)23-7-8-23/h3-6,9,12,19-21,23H,1,7-8,10-11,13-18,29H2,2H3/b6-5-,22-4+.
What are the key properties of [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
[4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 475.64 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(3E,5Z)-7-(4-aminooxan-4-yl)octa-1,3,5-trien-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 145385161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).