(2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate

C23H25ClN3O4- — CID 6579607

IUPAC(2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
SMILESCOc1ccccc1CNc1cnn(C23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)[O-])c(=O)c1Cl
InChIInChI=1S/C23H26ClN3O4/c1-31-18-5-3-2-4-15(18)11-25-17-12-26-27(21(28)20(17)24)23-9-13-6-14(10-23)8-16(7-13)19(23)22(29)30/h2-5,12-14,16,19,25H,6-11H2,1H3,(H,29,30)/p-1/t13-,14+,16?,19-,23?/m1/s1
InChIKeyWJOCXUOKWOQEME-AOQNJULASA-M
MW442.92 g/mol
LogP2.42
Rot. Bonds6

About (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate

(2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate (PubChem CID 6579607) has the molecular formula C23H25ClN3O4- and a molecular weight of 442.92 g/mol. Its IUPAC name is (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate.

Molecular Properties

Compound Name(2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
PubChem CID6579607
Molecular FormulaC23H25ClN3O4-
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Name(2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
SMILESCOc1ccccc1CNc1cnn(C23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)[O-])c(=O)c1Cl
InChIInChI=1S/C23H26ClN3O4/c1-31-18-5-3-2-4-15(18)11-25-17-12-26-27(21(28)20(17)24)23-9-13-6-14(10-23)8-16(7-13)19(23)22(29)30/h2-5,12-14,16,19,25H,6-11H2,1H3,(H,29,30)/p-1/t13-,14+,16?,19-,23?/m1/s1
InChIKeyWJOCXUOKWOQEME-AOQNJULASA-M
XLogP2.42
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-Chloro-4-{[(2-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4890769
1-{5-Chloro-4-[(3-methoxyphenyl)amino]-6-oxo-1,6-dihydropyridazin-1-YL}adamantane-2-carboxylic acid
CID 4891859
1-(5-Chloro-4-{[(3-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4971691
2-(Adamantan-1-YL)-4-chloro-5-{[(2-methoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 7416511
2-(Adamantan-1-YL)-4-chloro-5-{[(3-methoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 7418084
2-(Adamantan-1-YL)-4-chloro-5-{[(2,5-dimethoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 20108657
(2R,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1872105
(2R,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1974047
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2029932
(3-{5-chloro-4-[(2-methoxybenzyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.1~3,7~]dec-1-yl)acetic acid
CID 4859480
(2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 6579608
(2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
CID 6585291

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The IUPAC name of (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate (CID 6579607) is (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate.
What is the SMILES notation for (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The canonical SMILES for (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate is COc1ccccc1CNc1cnn(C23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]3C(=O)[O-])c(=O)c1Cl.
What is the InChIKey of (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The InChIKey is WJOCXUOKWOQEME-AOQNJULASA-M. The full InChI is InChI=1S/C23H26ClN3O4/c1-31-18-5-3-2-4-15(18)11-25-17-12-26-27(21(28)20(17)24)23-9-13-6-14(10-23)8-16(7-13)19(23)22(29)30/h2-5,12-14,16,19,25H,6-11H2,1H3,(H,29,30)/p-1/t13-,14+,16?,19-,23?/m1/s1.
What are the key properties of (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
(2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R)-1-[5-chloro-4-[(2-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate is sourced from PubChem (CID 6579607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).