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

C25H29ClN3O5- — CID 2029932

IUPAC(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate
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)/p-1/t16-,17+,24?,25?
InChIKeyDYUGNECLEKFVCV-PHBHNISSSA-M
MW486.98 g/mol
LogP2.61
Rot. Bonds8

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

(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate (PubChem CID 2029932) has the molecular formula C25H29ClN3O5- and a molecular weight of 486.98 g/mol. Its IUPAC name is (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate.

Molecular Properties

Compound Name(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate
PubChem CID2029932
Molecular FormulaC25H29ClN3O5-
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate
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)/p-1/t16-,17+,24?,25?
InChIKeyDYUGNECLEKFVCV-PHBHNISSSA-M
XLogP2.61
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-{[(3-methoxyphenyl)methyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-2-carboxylic acid
CID 4971691
2-(Adamantan-1-YL)-4-chloro-5-{[(3-methoxyphenyl)methyl]amino}-2,3-dihydropyridazin-3-one
CID 7418084
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-[(3-methoxyphenyl)methylamino]-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid
CID 1974047
3-(5-Chloro-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-oxo-1,6-dihydropyridazin-1-YL)adamantane-1-carboxylic acid
CID 2029933
(1r,3s,5R,7S)-3-(5-chloro-4-((3,4-dimethoxyphenethyl)amino)-6-oxopyridazin-1(6H)-yl)adamantane-1-carboxylic acid
CID 4859381
(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
(5R,7R)-3-[4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
CID 6354771

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-carboxylate?
The IUPAC name of (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate (CID 2029932) is (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate.
What is the SMILES notation for (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate?
The canonical SMILES for (5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate 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-carboxylate?
The InChIKey is DYUGNECLEKFVCV-PHBHNISSSA-M. 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)/p-1/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-carboxylate?
(5S,7R)-3-[5-chloro-4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-oxopyridazin-1-yl]adamantane-1-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-carboxylate is sourced from PubChem (CID 2029932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).