3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid

C66H88N8O6 — CID 123953350

IUPAC3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccn2nc(-c3cccc(C(=O)O)c3)c(C=CCN3CCCCC3OC(=O)c3cccc(-c4nn5ccc(C(=O)N(CCC(C)C)CCC(C)C)cc5c4CCCN4CCCCC4)c3)c2c1
InChIInChI=1S/C66H88N8O6/c1-46(2)25-36-71(37-26-47(3)4)63(75)52-29-40-73-58(44-52)56(22-16-33-69-31-11-9-12-32-69)62(68-73)51-19-15-21-55(43-51)66(79)80-60-24-10-13-34-70(60)35-17-23-57-59-45-53(64(76)72(38-27-48(5)6)39-28-49(7)8)30-41-74(59)67-61(57)50-18-14-20-54(42-50)65(77)78/h14-15,17-21,23,29-30,40-49,60H,9-13,16,22,24-28,31-39H2,1-8H3,(H,77,78)
InChIKeyBPUNRNQHOPGVEN-UHFFFAOYSA-N
MW1089.48 g/mol
LogP13.18
Rot. Bonds26

About 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid

3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid (PubChem CID 123953350) has the molecular formula C66H88N8O6 and a molecular weight of 1089.48 g/mol. Its IUPAC name is 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid
PubChem CID123953350
Molecular FormulaC66H88N8O6
Molecular Weight1089.48 g/mol
Exact Mass1088.68
IUPAC Name3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccn2nc(-c3cccc(C(=O)O)c3)c(C=CCN3CCCCC3OC(=O)c3cccc(-c4nn5ccc(C(=O)N(CCC(C)C)CCC(C)C)cc5c4CCCN4CCCCC4)c3)c2c1
InChIInChI=1S/C66H88N8O6/c1-46(2)25-36-71(37-26-47(3)4)63(75)52-29-40-73-58(44-52)56(22-16-33-69-31-11-9-12-32-69)62(68-73)51-19-15-21-55(43-51)66(79)80-60-24-10-13-34-70(60)35-17-23-57-59-45-53(64(76)72(38-27-48(5)6)39-28-49(7)8)30-41-74(59)67-61(57)50-18-14-20-54(42-50)65(77)78/h14-15,17-21,23,29-30,40-49,60H,9-13,16,22,24-28,31-39H2,1-8H3,(H,77,78)
InChIKeyBPUNRNQHOPGVEN-UHFFFAOYSA-N
XLogP13.18
TPSA145.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.48
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid with MolForge

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Related Compounds

6-(4-{1-Methyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}piperidine-1-carbonyl)quinoline
CID 91905677
Ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid
CID 87301802
Ethyl 2-[1-(cyclopropylmethyl)-5-fluoro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
CID 156829344
2-[1-(Cyclopropylmethyl)-5-fluoro-7-[1-(4-hydroxycyclohexanecarbonyl)piperidin-4-yl]indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylic acid
CID 156829504
Methyl 2-[1-(cyclopropylmethyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
CID 156829702
Ethyl 2-[1-(cyclopropylmethyl)-5-fluoro-7-[1-(4-hydroxycyclohexanecarbonyl)piperidin-4-yl]indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
CID 156829889
N-cyano-3-[[5-fluoro-1-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 157853302
6-(1,1-difluoroethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]pyridine-3-carboxamide;6-(1,1-difluoroethyl)pyridine-3-carboxylic acid;methane;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 158271154
N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 159446723
6-(1,1-difluoroethyl)-N-methyl-N-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]pyridine-3-carboxamide;6-(1,1-difluoroethyl)pyridine-3-carboxylic acid;N-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-amine
CID 161474001
2-(Oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxamide;2-(oxan-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylic acid
CID 164967846
Ethyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxylate;2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]pyrazolo[1,5-a]pyridine-6-carboxamide
CID 165021546

Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid?
The IUPAC name of 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid (CID 123953350) is 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid is CC(C)CCN(CCC(C)C)C(=O)c1ccn2nc(-c3cccc(C(=O)O)c3)c(C=CCN3CCCCC3OC(=O)c3cccc(-c4nn5ccc(C(=O)N(CCC(C)C)CCC(C)C)cc5c4CCCN4CCCCC4)c3)c2c1.
What is the InChIKey of 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid?
The InChIKey is BPUNRNQHOPGVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H88N8O6/c1-46(2)25-36-71(37-26-47(3)4)63(75)52-29-40-73-58(44-52)56(22-16-33-69-31-11-9-12-32-69)62(68-73)51-19-15-21-55(43-51)66(79)80-60-24-10-13-34-70(60)35-17-23-57-59-45-53(64(76)72(38-27-48(5)6)39-28-49(7)8)30-41-74(59)67-61(57)50-18-14-20-54(42-50)65(77)78/h14-15,17-21,23,29-30,40-49,60H,9-13,16,22,24-28,31-39H2,1-8H3,(H,77,78).
What are the key properties of 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid?
3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid has a molecular weight of 1089.48 g/mol, XLogP of 13.18, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[3-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoyl]oxypiperidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 123953350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).