2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid

C49H71N7O8 — CID 170571493

IUPAC2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
SMILESCCCN(CCN1CCCN(CC(=O)O)CCN(C)CC1)C(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C(C)CC4CC(C)CC3C4)cc2-c2c(OC)cccc2OC)c(C(C)C)c1
InChIInChI=1S/C49H71N7O8/c1-9-16-55(24-23-53-17-11-18-54(31-44(57)58)22-20-52(6)19-21-53)47(60)36-14-15-40(38(29-36)32(2)3)56-41(45-42(63-7)12-10-13-43(45)64-8)30-39(51-56)46(59)50-49(48(61)62)34(5)27-35-25-33(4)26-37(49)28-35/h10,12-15,29-30,32-35,37H,9,11,16-28,31H2,1-8H3,(H,50,59)(H,57,58)(H,61,62)
InChIKeyNUTZBOUIZVJSAB-UHFFFAOYSA-N
MW886.15 g/mol
LogP6.20
Rot. Bonds16

About 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid

2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid (PubChem CID 170571493) has the molecular formula C49H71N7O8 and a molecular weight of 886.15 g/mol. Its IUPAC name is 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
PubChem CID170571493
Molecular FormulaC49H71N7O8
Molecular Weight886.15 g/mol
Exact Mass885.54
IUPAC Name2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
SMILESCCCN(CCN1CCCN(CC(=O)O)CCN(C)CC1)C(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C(C)CC4CC(C)CC3C4)cc2-c2c(OC)cccc2OC)c(C(C)C)c1
InChIInChI=1S/C49H71N7O8/c1-9-16-55(24-23-53-17-11-18-54(31-44(57)58)22-20-52(6)19-21-53)47(60)36-14-15-40(38(29-36)32(2)3)56-41(45-42(63-7)12-10-13-43(45)64-8)30-39(51-56)46(59)50-49(48(61)62)34(5)27-35-25-33(4)26-37(49)28-35/h10,12-15,29-30,32-35,37H,9,11,16-28,31H2,1-8H3,(H,50,59)(H,57,58)(H,61,62)
InChIKeyNUTZBOUIZVJSAB-UHFFFAOYSA-N
XLogP6.20
TPSA170.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.15
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?
The IUPAC name of 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid (CID 170571493) is 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid.
What is the SMILES notation for 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?
The canonical SMILES for 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid is CCCN(CCN1CCCN(CC(=O)O)CCN(C)CC1)C(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C(C)CC4CC(C)CC3C4)cc2-c2c(OC)cccc2OC)c(C(C)C)c1.
What is the InChIKey of 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?
The InChIKey is NUTZBOUIZVJSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H71N7O8/c1-9-16-55(24-23-53-17-11-18-54(31-44(57)58)22-20-52(6)19-21-53)47(60)36-14-15-40(38(29-36)32(2)3)56-41(45-42(63-7)12-10-13-43(45)64-8)30-39(51-56)46(59)50-49(48(61)62)34(5)27-35-25-33(4)26-37(49)28-35/h10,12-15,29-30,32-35,37H,9,11,16-28,31H2,1-8H3,(H,50,59)(H,57,58)(H,61,62).
What are the key properties of 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid?
2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid has a molecular weight of 886.15 g/mol, XLogP of 6.20, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[2-[7-(carboxymethyl)-4-methyl-1,4,7-triazecan-1-yl]ethyl-propylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid is sourced from PubChem (CID 170571493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).