(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

C23H26ClN3O4 — CID 124766528

IUPAC(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1cccc(CNc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)c1
InChIInChI=1S/C23H26ClN3O4/c1-31-17-4-2-3-13(8-17)11-25-18-12-26-27(21(28)20(18)24)23-9-14-5-15(10-23)7-16(6-14)19(23)22(29)30/h2-4,8,12,14-16,19,25H,5-7,9-11H2,1H3,(H,29,30)/t14-,15-,16?,19-,23?/m0/s1
InChIKeyFTODPHNOFJBRRH-CRPQPFANSA-N
MW443.93 g/mol
LogP3.75
Rot. Bonds6

About (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid

(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (PubChem CID 124766528) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
PubChem CID124766528
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
SMILESCOc1cccc(CNc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)c1
InChIInChI=1S/C23H26ClN3O4/c1-31-17-4-2-3-13(8-17)11-25-18-12-26-27(21(28)20(18)24)23-9-14-5-15(10-23)7-16(6-14)19(23)22(29)30/h2-4,8,12,14-16,19,25H,5-7,9-11H2,1H3,(H,29,30)/t14-,15-,16?,19-,23?/m0/s1
InChIKeyFTODPHNOFJBRRH-CRPQPFANSA-N
XLogP3.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-6-oxo-4-(3,4,5-trimethoxyanilino)pyridazin-1-yl]adamantane-2-carboxylic acid
CID 98190717
4-chloro-5-[(3-methoxyphenyl)methylamino]-2-propylpyridazin-3-one
CID 114433908
2-(1-adamantyl)-4-chloro-5-(3-methoxyanilino)pyridazin-3-one
CID 7402037
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
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
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
6-chloro-N-[(3-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 113431252
(5S,7R)-3-[5-chloro-4-(furan-2-ylmethylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 7418539
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547
4-chloro-5-[(3-chlorophenyl)methylamino]-2-ethylpyridazin-3-one
CID 114437248

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The IUPAC name of (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid (CID 124766528) is (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid.
What is the SMILES notation for (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The canonical SMILES for (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is COc1cccc(CNc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)c1.
What is the InChIKey of (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
The InChIKey is FTODPHNOFJBRRH-CRPQPFANSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-31-17-4-2-3-13(8-17)11-25-18-12-26-27(21(28)20(18)24)23-9-14-5-15(10-23)7-16(6-14)19(23)22(29)30/h2-4,8,12,14-16,19,25H,5-7,9-11H2,1H3,(H,29,30)/t14-,15-,16?,19-,23?/m0/s1.
What are the key properties of (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid?
(2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid has a molecular weight of 443.93 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7S)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid is sourced from PubChem (CID 124766528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).