2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride

C40H52ClN5O6 — CID 70245463

About 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride

2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (PubChem CID 70245463) has the molecular formula C40H52ClN5O6 and a molecular weight of 734.34 g/mol. Its IUPAC name is 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
• PubChem CID: 70245463
• Molecular Formula: C40H52ClN5O6
• Molecular Weight: 734.34 g/mol
• Exact Mass: 733.36
• IUPAC Name: 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
• SMILES: CCN(CC)CCC(=O)Nc1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c2c1CCCC2.Cl
• InChI: InChI=1S/C40H51N5O6.ClH/c1-5-44(6-2)17-16-36(46)41-30-14-15-32(29-11-8-7-10-28(29)30)45-33(37-34(50-3)12-9-13-35(37)51-4)23-31(43-45)38(47)42-40(39(48)49)26-19-24-18-25(21-26)22-27(40)20-24;/h9,12-15,23-27H,5-8,10-11,16-22H2,1-4H3,(H,41,46)(H,42,47)(H,48,49);1H
• InChIKey: RPWIJNZNGJCDRC-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.34
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?

The IUPAC name of 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (CID 70245463) is 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride is CCN(CC)CCC(=O)Nc1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c2c1CCCC2.Cl.

What is the InChIKey of 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?

The InChIKey is RPWIJNZNGJCDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O6.ClH/c1-5-44(6-2)17-16-36(46)41-30-14-15-32(29-11-8-7-10-28(29)30)45-33(37-34(50-3)12-9-13-35(37)51-4)23-31(43-45)38(47)42-40(39(48)49)26-19-24-18-25(21-26)22-27(40)20-24;/h9,12-15,23-27H,5-8,10-11,16-22H2,1-4H3,(H,41,46)(H,42,47)(H,48,49);1H.

What are the key properties of 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?

2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride has a molecular weight of 734.34 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[3-(diethylamino)propanoylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70245463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).