4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid

C22H29N5O5 — CID 178140809

IUPAC4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(CCCC(=O)O)C3)c(C(N)=O)c2C)c(O)c1
InChIInChI=1S/C22H29N5O5/c1-13-19(21(23)31)22(24-14-5-3-9-27(12-14)10-4-6-18(29)30)26-25-20(13)16-8-7-15(32-2)11-17(16)28/h7-8,11,14,28H,3-6,9-10,12H2,1-2H3,(H2,23,31)(H,24,26)(H,29,30)/t14-/m1/s1
InChIKeyJLZGUDJMVKOEDX-CQSZACIVSA-N
MW443.50 g/mol
LogP2.01
Rot. Bonds9

About 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid

4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid (PubChem CID 178140809) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid
PubChem CID178140809
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid
SMILESCOc1ccc(-c2nnc(N[C@@H]3CCCN(CCCC(=O)O)C3)c(C(N)=O)c2C)c(O)c1
InChIInChI=1S/C22H29N5O5/c1-13-19(21(23)31)22(24-14-5-3-9-27(12-14)10-4-6-18(29)30)26-25-20(13)16-8-7-15(32-2)11-17(16)28/h7-8,11,14,28H,3-6,9-10,12H2,1-2H3,(H2,23,31)(H,24,26)(H,29,30)/t14-/m1/s1
InChIKeyJLZGUDJMVKOEDX-CQSZACIVSA-N
XLogP2.01
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate
CID 178140282
3-[(3R)-3-[[6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 178140377
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140396
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
5-methoxy-2-[4-[(1-methylpiperidin-3-yl)amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
CID 170163759
ethyl 3-[(3R)-3-[[6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]-4-[(methoxycarbonylamino)methyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140410
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
2-[2-[3-[[6-(2-hydroxy-4-methylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140824
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
2-[3-[[6-(3-hydroxy-5-methyl-2-pyridinyl)-4,5-dimethylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 170259568
2-[2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethoxy]acetic acid
CID 178140776
2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 170166407

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid (CID 178140809) is 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid is COc1ccc(-c2nnc(N[C@@H]3CCCN(CCCC(=O)O)C3)c(C(N)=O)c2C)c(O)c1.
What is the InChIKey of 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid?
The InChIKey is JLZGUDJMVKOEDX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-13-19(21(23)31)22(24-14-5-3-9-27(12-14)10-4-6-18(29)30)26-25-20(13)16-8-7-15(32-2)11-17(16)28/h7-8,11,14,28H,3-6,9-10,12H2,1-2H3,(H2,23,31)(H,24,26)(H,29,30)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid?
4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid has a molecular weight of 443.50 g/mol, XLogP of 2.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 178140809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).