3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

C25H30ClN3O5 — CID 4859381

IUPAC3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(CCNc2cnn(C34CC5CC(CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC
InChIInChI=1S/C25H30ClN3O5/c1-33-19-4-3-15(8-20(19)34-2)5-6-27-18-13-28-29(22(30)21(18)26)25-11-16-7-17(12-25)10-24(9-16,14-25)23(31)32/h3-4,8,13,16-17,27H,5-7,9-12,14H2,1-2H3,(H,31,32)
InChIKeyDYUGNECLEKFVCV-UHFFFAOYSA-N
MW487.98 g/mol
LogP3.95
Rot. Bonds8

About 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid

3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 4859381) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID4859381
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(CCNc2cnn(C34CC5CC(CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC
InChIInChI=1S/C25H30ClN3O5/c1-33-19-4-3-15(8-20(19)34-2)5-6-27-18-13-28-29(22(30)21(18)26)25-11-16-7-17(12-25)10-24(9-16,14-25)23(31)32/h3-4,8,13,16-17,27H,5-7,9-12,14H2,1-2H3,(H,31,32)
InChIKeyDYUGNECLEKFVCV-UHFFFAOYSA-N
XLogP3.95
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

{3-[4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-chloro-6-oxopyridazin-1(6H)-yl]-1-adamantyl}acetic acid
CID 16194158
3-(4-{[(2H-1,3-Benzodioxol-5-YL)methyl]amino}-5-chloro-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 4889593
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)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4971691
2-(Adamantan-1-YL)-5-{[(2H-1,3-benzodioxol-5-YL)methyl]amino}-4-chloro-2,3-dihydropyridazin-3-one
CID 7418194
(5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 1860977
(5S,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 1860978
(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-(3,4-dimethoxyphenyl)ethyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 2029933
(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

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 4859381) is 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is COc1ccc(CCNc2cnn(C34CC5CC(CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC.
What is the InChIKey of 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is DYUGNECLEKFVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-33-19-4-3-15(8-20(19)34-2)5-6-27-18-13-28-29(22(30)21(18)26)25-11-16-7-17(12-25)10-24(9-16,14-25)23(31)32/h3-4,8,13,16-17,27H,5-7,9-12,14H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 487.98 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 4859381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).