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

C35H44ClN5O7S — CID 70246167

IUPAC2-[[1-[4-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(NS(=O)(=O)CCN)c2c1CCCC2.Cl
InChIInChI=1S/C35H43N5O7S.ClH/c1-46-30-8-5-9-31(47-2)32(30)29-19-27(33(41)37-35(34(42)43)22-15-20-14-21(17-22)18-23(35)16-20)38-40(29)28-11-10-26(39-48(44,45)13-12-36)24-6-3-4-7-25(24)28;/h5,8-11,19-23,39H,3-4,6-7,12-18,36H2,1-2H3,(H,37,41)(H,42,43);1H
InChIKeyFWOYUITUSMXGFS-UHFFFAOYSA-N
MW714.28 g/mol
LogP4.57
Rot. Bonds11

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

2-[[1-[4-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (PubChem CID 70246167) has the molecular formula C35H44ClN5O7S and a molecular weight of 714.28 g/mol. Its IUPAC name is 2-[[1-[4-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-[4-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
PubChem CID70246167
Molecular FormulaC35H44ClN5O7S
Molecular Weight714.28 g/mol
Exact Mass713.26
IUPAC Name2-[[1-[4-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(NS(=O)(=O)CCN)c2c1CCCC2.Cl
InChIInChI=1S/C35H43N5O7S.ClH/c1-46-30-8-5-9-31(47-2)32(30)29-19-27(33(41)37-35(34(42)43)22-15-20-14-21(17-22)18-23(35)16-20)38-40(29)28-11-10-26(39-48(44,45)13-12-36)24-6-3-4-7-25(24)28;/h5,8-11,19-23,39H,3-4,6-7,12-18,36H2,1-2H3,(H,37,41)(H,42,43);1H
InChIKeyFWOYUITUSMXGFS-UHFFFAOYSA-N
XLogP4.57
TPSA174.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.28
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(2-aminoethylsulfonylamino)-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-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (CID 70246167) is 2-[[1-[4-(2-aminoethylsulfonylamino)-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-(2-aminoethylsulfonylamino)-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-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(NS(=O)(=O)CCN)c2c1CCCC2.Cl.
What is the InChIKey of 2-[[1-[4-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
The InChIKey is FWOYUITUSMXGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O7S.ClH/c1-46-30-8-5-9-31(47-2)32(30)29-19-27(33(41)37-35(34(42)43)22-15-20-14-21(17-22)18-23(35)16-20)38-40(29)28-11-10-26(39-48(44,45)13-12-36)24-6-3-4-7-25(24)28;/h5,8-11,19-23,39H,3-4,6-7,12-18,36H2,1-2H3,(H,37,41)(H,42,43);1H.
What are the key properties of 2-[[1-[4-(2-aminoethylsulfonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
2-[[1-[4-(2-aminoethylsulfonylamino)-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 714.28 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(2-aminoethylsulfonylamino)-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 70246167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).