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

C25H30ClN3O5 — CID 2029933

IUPAC(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(CCNc2cnn(C34C[C@@H]5C[C@@H](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)/t16-,17+,24?,25?
InChIKeyDYUGNECLEKFVCV-PHBHNISSSA-N
MW487.98 g/mol
LogP3.95
Rot. Bonds8

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

(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 2029933) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID2029933
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
SMILESCOc1ccc(CCNc2cnn(C34C[C@@H]5C[C@@H](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)/t16-,17+,24?,25?
InChIKeyDYUGNECLEKFVCV-PHBHNISSSA-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

(5S,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 2029765
2-[(5R,7R)-3-[5-chloro-4-(2,4-dimethoxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6356638
2-[(5R,7R)-3-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 6358367
(5S,7R)-3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylate
CID 2038472
2-[(5S,7S)-3-[5-chloro-4-(4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98113392
2-[(5S,7S)-3-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
CID 98219138
2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 6622978
(2S,5R,7R)-1-[5-chloro-4-(2,5-dimethoxyanilino)-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 98192072
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
4-[[1-(1-adamantyl)-5-chloro-6-oxopyridazin-4-yl]amino]benzoate
CID 7411922

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid (CID 2029933) is (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is COc1ccc(CCNc2cnn(C34C[C@@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC.
What is the InChIKey of (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is DYUGNECLEKFVCV-PHBHNISSSA-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)/t16-,17+,24?,25?.
What are the key properties of (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid?
(5S,7R)-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 (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 2029933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).