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

C23H25ClN3O4- — CID 6585291

IUPAC(2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
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)/p-1/t14-,15+,16?,19-,23?/m1/s1
InChIKeyFTODPHNOFJBRRH-KECNKYLPSA-M
MW442.92 g/mol
LogP2.42
Rot. Bonds6

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

(2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate (PubChem CID 6585291) 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-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate.

Molecular Properties

Compound Name(2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
PubChem CID6585291
Molecular FormulaC23H25ClN3O4-
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC Name(2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate
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)/p-1/t14-,15+,16?,19-,23?/m1/s1
InChIKeyFTODPHNOFJBRRH-KECNKYLPSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The IUPAC name of (2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate (CID 6585291) is (2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate.
What is the SMILES notation for (2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The canonical SMILES for (2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate 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 (2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
The InChIKey is FTODPHNOFJBRRH-KECNKYLPSA-M. 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)/p-1/t14-,15+,16?,19-,23?/m1/s1.
What are the key properties of (2S,5S,7R)-1-[5-chloro-4-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate?
(2S,5S,7R)-1-[5-chloro-4-[(3-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-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylate is sourced from PubChem (CID 6585291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).