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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide

C21H28ClN6O3+ — CID 123298576

IUPAC2-[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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCC3C=C[NH+]=NC3=O)c(=O)c1Cl)C2(C)C
InChIInChI=1S/C21H27ClN6O3/c1-11-14-6-13(21(14,2)3)7-15(11)26-16-9-25-28(20(31)18(16)22)10-17(29)23-8-12-4-5-24-27-19(12)30/h4-5,9,11-15,26H,6-8,10H2,1-3H3,(H,23,29)/p+1/t11-,12?,13+,14-,15-/m1/s1
InChIKeyNOGGUCJASODXST-ZQQMXMEDSA-O
MW447.95 g/mol
LogP0.70
Rot. Bonds6

About 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide

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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide (PubChem CID 123298576) has the molecular formula C21H28ClN6O3+ and a molecular weight of 447.95 g/mol. Its IUPAC name is 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide
PubChem CID123298576
Molecular FormulaC21H28ClN6O3+
Molecular Weight447.95 g/mol
Exact Mass447.19
IUPAC Name2-[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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCC3C=C[NH+]=NC3=O)c(=O)c1Cl)C2(C)C
InChIInChI=1S/C21H27ClN6O3/c1-11-14-6-13(21(14,2)3)7-15(11)26-16-9-25-28(20(31)18(16)22)10-17(29)23-8-12-4-5-24-27-19(12)30/h4-5,9,11-15,26H,6-8,10H2,1-3H3,(H,23,29)/p+1/t11-,12?,13+,14-,15-/m1/s1
InChIKeyNOGGUCJASODXST-ZQQMXMEDSA-O
XLogP0.70
TPSA119.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

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-[(3-methoxyphenyl)methyl]acetamide
CID 59574613
ethyl 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-1-yl]acetate
CID 143799796
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-[3-(dimethylamino)phenyl]acetamide
CID 59574524
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
2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 42605933
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-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
CID 59574488
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-[(5-methylthiophen-2-yl)methyl]acetamide
CID 70823331
N-[(4-bromo-1-methylpyrazol-3-yl)methyl]-2-[5-bromo-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]acetamide
CID 70823327
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-(pyrazin-2-ylmethyl)acetamide
CID 70830878
4-bromo-2-(3-cyclopropyl-2-oxopropyl)-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
CID 91551230

Frequently Asked Questions

What is the IUPAC name of 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide?
The IUPAC name of 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide (CID 123298576) is 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide.
What is the SMILES notation for 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide?
The canonical SMILES for 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NCC3C=C[NH+]=NC3=O)c(=O)c1Cl)C2(C)C.
What is the InChIKey of 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide?
The InChIKey is NOGGUCJASODXST-ZQQMXMEDSA-O. The full InChI is InChI=1S/C21H27ClN6O3/c1-11-14-6-13(21(14,2)3)7-15(11)26-16-9-25-28(20(31)18(16)22)10-17(29)23-8-12-4-5-24-27-19(12)30/h4-5,9,11-15,26H,6-8,10H2,1-3H3,(H,23,29)/p+1/t11-,12?,13+,14-,15-/m1/s1.
What are the key properties of 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide?
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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide has a molecular weight of 447.95 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-oxo-4H-pyridazin-1-ium-4-yl)methyl]acetamide is sourced from PubChem (CID 123298576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).