[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

C32H42N7O3+ — CID 148745259

IUPAC[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
SMILESC#[N+]C1CC(C(=O)N2CCN(c3ccnn4cc(-c5ccc(C6(OC)CCN([C@@H](C)COC)CC6)cn5)cc34)CC2)C1
InChIInChI=1S/C32H42N7O3/c1-23(22-41-3)36-11-8-32(42-4,9-12-36)26-5-6-28(34-20-26)25-19-30-29(7-10-35-39(30)21-25)37-13-15-38(16-14-37)31(40)24-17-27(18-24)33-2/h2,5-7,10,19-21,23-24,27H,8-9,11-18,22H2,1,3-4H3/q+1/t23-,24?,27?/m0/s1
InChIKeyOIYUZKKXUIZKSI-HVNPKJTBSA-N
MW572.73 g/mol
LogP3.76
Rot. Bonds8

About [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

[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 (PubChem CID 148745259) has the molecular formula C32H42N7O3+ and a molecular weight of 572.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID148745259
Molecular FormulaC32H42N7O3+
Molecular Weight572.73 g/mol
Exact Mass572.33
IUPAC Name[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
SMILESC#[N+]C1CC(C(=O)N2CCN(c3ccnn4cc(-c5ccc(C6(OC)CCN([C@@H](C)COC)CC6)cn5)cc34)CC2)C1
InChIInChI=1S/C32H42N7O3/c1-23(22-41-3)36-11-8-32(42-4,9-12-36)26-5-6-28(34-20-26)25-19-30-29(7-10-35-39(30)21-25)37-13-15-38(16-14-37)31(40)24-17-27(18-24)33-2/h2,5-7,10,19-21,23-24,27H,8-9,11-18,22H2,1,3-4H3/q+1/t23-,24?,27?/m0/s1
InChIKeyOIYUZKKXUIZKSI-HVNPKJTBSA-N
XLogP3.76
TPSA79.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.73
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl carbonochloridate;ethyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride
CID 161305142
tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride
CID 157282334
oxetan-3-yl 4-(6-pyridin-2-ylpyrrolo[1,2-b]pyridazin-4-yl)piperazine-1-carboxylate
CID 145385145
ethyl 4-[6-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
CID 145385148
4-[6-[4-methyl-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propylpiperazine-1-carboxamide
CID 146343531
2-bromo-5-[1-[(2R)-butan-2-yl]-4-methoxypiperidin-4-yl]pyridine
CID 165370920
2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one
CID 161482475
[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
(4R)-1-[(2S)-1-methoxypropan-2-yl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8549524
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
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3435768

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C#[N+]C1CC(C(=O)N2CCN(c3ccnn4cc(-c5ccc(C6(OC)CCN([C@@H](C)COC)CC6)cn5)cc34)CC2)C1.
What is the InChIKey of [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?
The InChIKey is OIYUZKKXUIZKSI-HVNPKJTBSA-N. The full InChI is InChI=1S/C32H42N7O3/c1-23(22-41-3)36-11-8-32(42-4,9-12-36)26-5-6-28(34-20-26)25-19-30-29(7-10-35-39(30)21-25)37-13-15-38(16-14-37)31(40)24-17-27(18-24)33-2/h2,5-7,10,19-21,23-24,27H,8-9,11-18,22H2,1,3-4H3/q+1/t23-,24?,27?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 572.73 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 148745259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).