3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid

C25H34N6O4 — CID 150675809

IUPAC3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid
SMILESCC(NC(=O)Cn1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(CCC(=O)O)c1=O)c1ccnnc1
InChIInChI=1S/C25H34N6O4/c1-14-19-9-17(25(19,3)4)10-20(14)30-21-12-28-31(24(35)18(21)5-6-23(33)34)13-22(32)29-15(2)16-7-8-26-27-11-16/h7-8,11-12,14-15,17,19-20,30H,5-6,9-10,13H2,1-4H3,(H,29,32)(H,33,34)/t14-,15?,17+,19-,20-/m1/s1
InChIKeyJGWFTTFDLIVIMN-RNPPNRBOSA-N
MW482.59 g/mol
LogP2.41
Rot. Bonds9

About 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid

3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid (PubChem CID 150675809) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid
PubChem CID150675809
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid
SMILESCC(NC(=O)Cn1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(CCC(=O)O)c1=O)c1ccnnc1
InChIInChI=1S/C25H34N6O4/c1-14-19-9-17(25(19,3)4)10-20(14)30-21-12-28-31(24(35)18(21)5-6-23(33)34)13-22(32)29-15(2)16-7-8-26-27-11-16/h7-8,11-12,14-15,17,19-20,30H,5-6,9-10,13H2,1-4H3,(H,29,32)(H,33,34)/t14-,15?,17+,19-,20-/m1/s1
InChIKeyJGWFTTFDLIVIMN-RNPPNRBOSA-N
XLogP2.41
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid with MolForge

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Related Compounds

2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 59574820
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 70823318
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 59574743
2-[5-chloro-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[1-(3-methoxypyridazin-4-yl)ethyl]acetamide
CID 59574799
2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide
CID 70823397
4-bromo-2-(2-oxo-4-pyridin-4-ylbutyl)-5-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574203
4-bromo-2-(2-oxo-5-phenylpentyl)-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574694
2-[5-ethylsulfanyl-6-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 143799908
2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-phenoxyacetamide
CID 89010454
4-bromo-2-[2-oxo-4-(2-propan-2-yl-4-pyridinyl)butyl]-5-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 59574760
4-bromo-2-[4-[2,6-di(propan-2-yl)-4-pyridinyl]-2-oxobutyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 90989326
2-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoylamino]pyridazin-1-yl]acetic acid
CID 59574800

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid?
The IUPAC name of 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid (CID 150675809) is 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid?
The canonical SMILES for 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid is CC(NC(=O)Cn1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(CCC(=O)O)c1=O)c1ccnnc1.
What is the InChIKey of 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid?
The InChIKey is JGWFTTFDLIVIMN-RNPPNRBOSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-14-19-9-17(25(19,3)4)10-20(14)30-21-12-28-31(24(35)18(21)5-6-23(33)34)13-22(32)29-15(2)16-7-8-26-27-11-16/h7-8,11-12,14-15,17,19-20,30H,5-6,9-10,13H2,1-4H3,(H,29,32)(H,33,34)/t14-,15?,17+,19-,20-/m1/s1.
What are the key properties of 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid?
3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid has a molecular weight of 482.59 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-2-[2-oxo-2-(1-pyridazin-4-ylethylamino)ethyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-4-yl]propanoic acid is sourced from PubChem (CID 150675809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).