(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

C16H20ClN3O3 — CID 98187261

IUPAC(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCNc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl
InChIInChI=1S/C16H20ClN3O3/c1-18-11-7-19-20(14(21)13(11)17)16-5-8-2-9(6-16)4-10(3-8)12(16)15(22)23/h7-10,12,18H,2-6H2,1H3,(H,22,23)/t8-,9-,10?,12+,16?/m0/s1
InChIKeyYIHCXWCOQLUFGG-OEWGRBHSSA-N
MW337.81 g/mol
LogP2.17
Rot. Bonds3

About (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 98187261) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID98187261
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCNc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl
InChIInChI=1S/C16H20ClN3O3/c1-18-11-7-19-20(14(21)13(11)17)16-5-8-2-9(6-16)4-10(3-8)12(16)15(22)23/h7-10,12,18H,2-6H2,1H3,(H,22,23)/t8-,9-,10?,12+,16?/m0/s1
InChIKeyYIHCXWCOQLUFGG-OEWGRBHSSA-N
XLogP2.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,5S,7S)-1-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98186245
(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-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
(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 6583347
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6358367
2-[(5S,7S)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98169257

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 98187261) is (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is CNc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl.
What is the InChIKey of (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is YIHCXWCOQLUFGG-OEWGRBHSSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-18-11-7-19-20(14(21)13(11)17)16-5-8-2-9(6-16)4-10(3-8)12(16)15(22)23/h7-10,12,18H,2-6H2,1H3,(H,22,23)/t8-,9-,10?,12+,16?/m0/s1.
What are the key properties of (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
(2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 337.81 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S)-1-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 98187261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).