ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate

C24H34N4O3 — CID 178140541

IUPACethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCC[C@@H](Nc2cc(C)c(-c3ccc(C(C)C)cc3O)nn2)C1
InChIInChI=1S/C24H34N4O3/c1-6-31-24(30)17(5)28-11-7-8-19(14-28)25-22-12-16(4)23(27-26-22)20-10-9-18(15(2)3)13-21(20)29/h9-10,12-13,15,17,19,29H,6-8,11,14H2,1-5H3,(H,25,26)/t17?,19-/m1/s1
InChIKeyCSMDXVADLZBQJH-WHCXFUJUSA-N
MW426.56 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate

ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate (PubChem CID 178140541) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
PubChem CID178140541
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Nameethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCC[C@@H](Nc2cc(C)c(-c3ccc(C(C)C)cc3O)nn2)C1
InChIInChI=1S/C24H34N4O3/c1-6-31-24(30)17(5)28-11-7-8-19(14-28)25-22-12-16(4)23(27-26-22)20-10-9-18(15(2)3)13-21(20)29/h9-10,12-13,15,17,19,29H,6-8,11,14H2,1-5H3,(H,25,26)/t17?,19-/m1/s1
InChIKeyCSMDXVADLZBQJH-WHCXFUJUSA-N
XLogP4.11
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032
2-[2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140776
5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde
CID 178140572
3-[(3R)-3-[[6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 178140377
2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140824
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-phenylphenol
CID 170442310
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
6-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-2,3-dihydro-1H-inden-5-ol
CID 164544832
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
(2R,5R)-5-[[6-(4-ethyl-2-hydroxyphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate (CID 178140541) is ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate is CCOC(=O)C(C)N1CCC[C@@H](Nc2cc(C)c(-c3ccc(C(C)C)cc3O)nn2)C1.
What is the InChIKey of ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
The InChIKey is CSMDXVADLZBQJH-WHCXFUJUSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-6-31-24(30)17(5)28-11-7-8-19(14-28)25-22-12-16(4)23(27-26-22)20-10-9-18(15(2)3)13-21(20)29/h9-10,12-13,15,17,19,29H,6-8,11,14H2,1-5H3,(H,25,26)/t17?,19-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate?
ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate has a molecular weight of 426.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 178140541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).