2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid

C16H18Cl2N2O3 — CID 92863603

IUPAC2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid
SMILESO=C(O)C[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(Cl)c(Cl)c1=O)C3
InChIInChI=1S/C16H18Cl2N2O3/c17-12-7-19-20(15(23)14(12)18)16-5-8-1-9(6-16)3-10(2-8)11(16)4-13(21)22/h7-11H,1-6H2,(H,21,22)/t8-,9+,10?,11-,16?/m1/s1
InChIKeyBGBYVSFGIBYFHF-CZNXBXBMSA-N
MW357.24 g/mol
LogP3.18
Rot. Bonds3

About 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid

2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid (PubChem CID 92863603) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid
PubChem CID92863603
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC Name2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid
SMILESO=C(O)C[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(Cl)c(Cl)c1=O)C3
InChIInChI=1S/C16H18Cl2N2O3/c17-12-7-19-20(15(23)14(12)18)16-5-8-1-9(6-16)3-10(2-8)11(16)4-13(21)22/h7-11H,1-6H2,(H,21,22)/t8-,9+,10?,11-,16?/m1/s1
InChIKeyBGBYVSFGIBYFHF-CZNXBXBMSA-N
XLogP3.18
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid with MolForge

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Related Compounds

(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98187261
(2S,5R,7R)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98187260
(2S,5S,7R)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 6579068
(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98191127
N-(1-adamantyl)-2-(4,5-dichloro-6-oxopyridazin-1-yl)acetamide
CID 4811965
(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 6583347
(2S,5R,7R)-1-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98185654
(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98186245
(2S,5S,7S)-1-[5-chloro-4-(3-methylanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98169016
(2S,5S,7S)-1-[5-chloro-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98192072
(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 124766528

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid (CID 92863603) is 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid is O=C(O)C[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(n1ncc(Cl)c(Cl)c1=O)C3.
What is the InChIKey of 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid?
The InChIKey is BGBYVSFGIBYFHF-CZNXBXBMSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3/c17-12-7-19-20(15(23)14(12)18)16-5-8-1-9(6-16)3-10(2-8)11(16)4-13(21)22/h7-11H,1-6H2,(H,21,22)/t8-,9+,10?,11-,16?/m1/s1.
What are the key properties of 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid?
2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid has a molecular weight of 357.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid is sourced from PubChem (CID 92863603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).