2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C40H52N4O6 — CID 102114005

IUPAC2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCCCCCCNC(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c(C(C)C)c1
InChIInChI=1S/C40H52N4O6/c1-6-7-8-9-10-16-41-37(45)27-14-15-32(30(22-27)24(2)3)44-33(36-34(49-4)12-11-13-35(36)50-5)23-31(43-44)38(46)42-40(39(47)48)28-18-25-17-26(20-28)21-29(40)19-25/h11-15,22-26,28-29H,6-10,16-21H2,1-5H3,(H,41,45)(H,42,46)(H,47,48)
InChIKeyATQGUZPNNCAALD-UHFFFAOYSA-N
MW684.88 g/mol
LogP7.39
Rot. Bonds15

About 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 102114005) has the molecular formula C40H52N4O6 and a molecular weight of 684.88 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID102114005
Molecular FormulaC40H52N4O6
Molecular Weight684.88 g/mol
Exact Mass684.39
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCCCCCCNC(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c(C(C)C)c1
InChIInChI=1S/C40H52N4O6/c1-6-7-8-9-10-16-41-37(45)27-14-15-32(30(22-27)24(2)3)44-33(36-34(49-4)12-11-13-35(36)50-5)23-31(43-44)38(46)42-40(39(47)48)28-18-25-17-26(20-28)21-29(40)19-25/h11-15,22-26,28-29H,6-10,16-21H2,1-5H3,(H,41,45)(H,42,46)(H,47,48)
InChIKeyATQGUZPNNCAALD-UHFFFAOYSA-N
XLogP7.39
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 102114005) is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is CCCCCCCNC(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c(C(C)C)c1.
What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is ATQGUZPNNCAALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O6/c1-6-7-8-9-10-16-41-37(45)27-14-15-32(30(22-27)24(2)3)44-33(36-34(49-4)12-11-13-35(36)50-5)23-31(43-44)38(46)42-40(39(47)48)28-18-25-17-26(20-28)21-29(40)19-25/h11-15,22-26,28-29H,6-10,16-21H2,1-5H3,(H,41,45)(H,42,46)(H,47,48).
What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 684.88 g/mol, XLogP of 7.39, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(heptylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 102114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).