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

C18H24ClN3O4 — CID 98191127

IUPAC(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOCCNc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl
InChIInChI=1S/C18H24ClN3O4/c1-26-3-2-20-13-9-21-22(16(23)15(13)19)18-7-10-4-11(8-18)6-12(5-10)14(18)17(24)25/h9-12,14,20H,2-8H2,1H3,(H,24,25)/t10-,11-,12?,14+,18?/m0/s1
InChIKeyKBJLQLWRUVGYPN-KZODBNMBSA-N
MW381.86 g/mol
LogP2.19
Rot. Bonds6

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

(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 98191127) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID98191127
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Name(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOCCNc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]3C(=O)O)c(=O)c1Cl
InChIInChI=1S/C18H24ClN3O4/c1-26-3-2-20-13-9-21-22(16(23)15(13)19)18-7-10-4-11(8-18)6-12(5-10)14(18)17(24)25/h9-12,14,20H,2-8H2,1H3,(H,24,25)/t10-,11-,12?,14+,18?/m0/s1
InChIKeyKBJLQLWRUVGYPN-KZODBNMBSA-N
XLogP2.19
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 124766528
(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-[4-(5-carboxy-2-methylanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98185654
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98192072
(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-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98186245
(2S,5S,7R)-1-[5-chloro-4-(2-hydroxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 6583347
2-(1-adamantyl)-4-chloro-5-(2-phenylethylamino)pyridazin-3-one
CID 7418050
2-[(2R,5S,7R)-1-(4,5-dichloro-6-oxopyridazin-1-yl)-2-adamantyl]acetic acid
CID 92863603

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 98191127) is (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is COCCNc1cnn(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-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is KBJLQLWRUVGYPN-KZODBNMBSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-26-3-2-20-13-9-21-22(16(23)15(13)19)18-7-10-4-11(8-18)6-12(5-10)14(18)17(24)25/h9-12,14,20H,2-8H2,1H3,(H,24,25)/t10-,11-,12?,14+,18?/m0/s1.
What are the key properties of (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
(2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 381.86 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7S)-1-[5-chloro-4-(2-methoxyethylamino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 98191127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).