2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride

C39H48ClN5O7S — CID 67768035

IUPAC2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(S(=O)(=O)N(C)CCCN(C)C)c2ccccc12.Cl
InChIInChI=1S/C39H47N5O7S.ClH/c1-42(2)16-9-17-43(3)52(48,49)35-15-14-31(28-10-6-7-11-29(28)35)44-32(36-33(50-4)12-8-13-34(36)51-5)23-30(41-44)37(45)40-39(38(46)47)26-19-24-18-25(21-26)22-27(39)20-24;/h6-8,10-15,23-27H,9,16-22H2,1-5H3,(H,40,45)(H,46,47);1H
InChIKeyADXUXQVPRPPGDC-UHFFFAOYSA-N
MW766.36 g/mol
LogP5.71
Rot. Bonds13

About 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (PubChem CID 67768035) has the molecular formula C39H48ClN5O7S and a molecular weight of 766.36 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
PubChem CID67768035
Molecular FormulaC39H48ClN5O7S
Molecular Weight766.36 g/mol
Exact Mass765.30
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(S(=O)(=O)N(C)CCCN(C)C)c2ccccc12.Cl
InChIInChI=1S/C39H47N5O7S.ClH/c1-42(2)16-9-17-43(3)52(48,49)35-15-14-31(28-10-6-7-11-29(28)35)44-32(36-33(50-4)12-8-13-34(36)51-5)23-30(41-44)37(45)40-39(38(46)47)26-19-24-18-25(21-26)22-27(39)20-24;/h6-8,10-15,23-27H,9,16-22H2,1-5H3,(H,40,45)(H,46,47);1H
InChIKeyADXUXQVPRPPGDC-UHFFFAOYSA-N
XLogP5.71
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.36
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]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-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride (CID 67768035) is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]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(S(=O)(=O)N(C)CCCN(C)C)c2ccccc12.Cl.
What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
The InChIKey is ADXUXQVPRPPGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O7S.ClH/c1-42(2)16-9-17-43(3)52(48,49)35-15-14-31(28-10-6-7-11-29(28)35)44-32(36-33(50-4)12-8-13-34(36)51-5)23-30(41-44)37(45)40-39(38(46)47)26-19-24-18-25(21-26)22-27(39)20-24;/h6-8,10-15,23-27H,9,16-22H2,1-5H3,(H,40,45)(H,46,47);1H.
What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride?
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride has a molecular weight of 766.36 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylsulfamoyl]naphthalen-1-yl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67768035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).