2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol

C23H30N4O3 — CID 168973382

IUPAC2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)cc2C)c(OCOCC)c1
InChIInChI=1S/C23H30N4O3/c1-4-18-8-9-20(21(14-18)30-16-29-5-2)23-17(3)13-22(25-26-23)24-19-7-6-10-27(15-19)11-12-28/h1,8-9,13-14,19,28H,5-7,10-12,15-16H2,2-3H3,(H,24,25)/t19-/m1/s1
InChIKeyOYSJEXYSHRRPHA-LJQANCHMSA-N
MW410.52 g/mol
LogP2.67
Rot. Bonds9

About 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol

2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol (PubChem CID 168973382) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
PubChem CID168973382
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
SMILESC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)cc2C)c(OCOCC)c1
InChIInChI=1S/C23H30N4O3/c1-4-18-8-9-20(21(14-18)30-16-29-5-2)23-17(3)13-22(25-26-23)24-19-7-6-10-27(15-19)11-12-28/h1,8-9,13-14,19,28H,5-7,10-12,15-16H2,2-3H3,(H,24,25)/t19-/m1/s1
InChIKeyOYSJEXYSHRRPHA-LJQANCHMSA-N
XLogP2.67
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol with MolForge

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Related Compounds

2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435225
2-[3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435226
3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 175368263
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
CID 171545191
5-cyclopropyl-6-[4-(2,2-dibromoethenyl)-2-(ethoxymethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 175435219
2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140824
6-(5-ethynyl-2-pyridinyl)-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyridazin-3-amine
CID 176742559
3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol
CID 168973515
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine
CID 170023880
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
2-[2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140776

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol (CID 168973382) is 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(CCO)C3)cc2C)c(OCOCC)c1.
What is the InChIKey of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol?
The InChIKey is OYSJEXYSHRRPHA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-18-8-9-20(21(14-18)30-16-29-5-2)23-17(3)13-22(25-26-23)24-19-7-6-10-27(15-19)11-12-28/h1,8-9,13-14,19,28H,5-7,10-12,15-16H2,2-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol?
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol has a molecular weight of 410.52 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 168973382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).