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

C21H28N4O3 — CID 178141032

IUPAC2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
SMILESCc1cc(N[C@@H]2CCCN(CC(=O)O)C2)nnc1-c1ccc(C(C)C)cc1O
InChIInChI=1S/C21H28N4O3/c1-13(2)15-6-7-17(18(26)10-15)21-14(3)9-19(23-24-21)22-16-5-4-8-25(11-16)12-20(27)28/h6-7,9-10,13,16,26H,4-5,8,11-12H2,1-3H3,(H,22,23)(H,27,28)/t16-/m1/s1
InChIKeyWDZWPOOLLYCYLI-MRXNPFEDSA-N
MW384.48 g/mol
LogP3.24
Rot. Bonds6

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

2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 178141032) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
PubChem CID178141032
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
SMILESCc1cc(N[C@@H]2CCCN(CC(=O)O)C2)nnc1-c1ccc(C(C)C)cc1O
InChIInChI=1S/C21H28N4O3/c1-13(2)15-6-7-17(18(26)10-15)21-14(3)9-19(23-24-21)22-16-5-4-8-25(11-16)12-20(27)28/h6-7,9-10,13,16,26H,4-5,8,11-12H2,1-3H3,(H,22,23)(H,27,28)/t16-/m1/s1
InChIKeyWDZWPOOLLYCYLI-MRXNPFEDSA-N
XLogP3.24
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140776
ethyl 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140541
3-[(3R)-3-[[6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 178140377
5-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carbaldehyde
CID 178140572
2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140824
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
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
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
2-[(3R)-3-[[6-(4-hydroxy-1-benzothiophen-5-yl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 171837838
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 171838076

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid (CID 178141032) is 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid is Cc1cc(N[C@@H]2CCCN(CC(=O)O)C2)nnc1-c1ccc(C(C)C)cc1O.
What is the InChIKey of 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
The InChIKey is WDZWPOOLLYCYLI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13(2)15-6-7-17(18(26)10-15)21-14(3)9-19(23-24-21)22-16-5-4-8-25(11-16)12-20(27)28/h6-7,9-10,13,16,26H,4-5,8,11-12H2,1-3H3,(H,22,23)(H,27,28)/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid?
2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 384.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 178141032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).