methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate

C68H94N8O5 — CID 123502469

IUPACmethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nn2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2c1CCCN1CCCCC1CC(=O)c1ccccc1-c1nn2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2c1CCCN1CCCCC1
InChIInChI=1S/C68H94N8O5/c1-48(2)28-39-73(40-29-49(3)4)66(78)52-32-43-75-61(45-52)59(26-19-36-71-34-16-10-17-35-71)64(69-75)56-23-12-11-22-55(56)63(77)47-54-21-15-18-37-72(54)38-20-27-60-62-46-53(67(79)74(41-30-50(5)6)42-31-51(7)8)33-44-76(62)70-65(60)57-24-13-14-25-58(57)68(80)81-9/h11-14,22-25,32-33,43-46,48-51,54H,10,15-21,26-31,34-42,47H2,1-9H3
InChIKeyHXXRVSHFJAZZDK-UHFFFAOYSA-N
MW1103.55 g/mol
LogP13.65
Rot. Bonds28

About methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate

methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate (PubChem CID 123502469) has the molecular formula C68H94N8O5 and a molecular weight of 1103.55 g/mol. Its IUPAC name is methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate
PubChem CID123502469
Molecular FormulaC68H94N8O5
Molecular Weight1103.55 g/mol
Exact Mass1102.73
IUPAC Namemethyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nn2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2c1CCCN1CCCCC1CC(=O)c1ccccc1-c1nn2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2c1CCCN1CCCCC1
InChIInChI=1S/C68H94N8O5/c1-48(2)28-39-73(40-29-49(3)4)66(78)52-32-43-75-61(45-52)59(26-19-36-71-34-16-10-17-35-71)64(69-75)56-23-12-11-22-55(56)63(77)47-54-21-15-18-37-72(54)38-20-27-60-62-46-53(67(79)74(41-30-50(5)6)42-31-51(7)8)33-44-76(62)70-65(60)57-24-13-14-25-58(57)68(80)81-9/h11-14,22-25,32-33,43-46,48-51,54H,10,15-21,26-31,34-42,47H2,1-9H3
InChIKeyHXXRVSHFJAZZDK-UHFFFAOYSA-N
XLogP13.65
TPSA125.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.55
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate with MolForge

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Related Compounds

[2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridin-5-yl]methyl Isonicotinate
CID 10159364
[2-(4-Fluorophenyl)-3-(4-pyridyl)pyrazolo[1,5-a]pyridin-5-yl]methyl 2-methylbenzoate
CID 10181552
Methyl 3-(3,5-dimethyltriazol-4-yl)-5-[1-(3-fluorophenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pyrido[3,2-b]indole-7-carboxylate
CID 155702263
2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde
CID 167666084
(2-Carbamoylphenyl)methyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264349
Methyl 4-{4-hydroxy-3-[(5-methyl-1-phenylpyrazol-4-yl)carbonyl]-5-oxo-1-(3-pyr idylmethyl)-3-pyrrolin-2-yl}benzoate
CID 5739284
Methyl 4-(4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazine-1-carbonyl)benzoate
CID 71797842
4-(5-Benzyl-2-pyridin-2-yl-pyrazolo[1,5-a]pyridin-3-yl)-quinoline-7-carboxylic acid methyl ester
CID 10050399
methyl 13-cyclohexyl-6-[4-(triazol-1-yl)piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 57526528
methyl 3-[5-[bis(3-methylbutyl)carbamoyl]-3-[(E)-3-piperidin-1-ylprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate
CID 60142019
Methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]benzoate
CID 60142161
methyl 4-[5-[bis(3-methylbutyl)carbamoyl]-3-[(E)-3-piperidin-1-ylprop-1-enyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate
CID 60142297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate (CID 123502469) is methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate is COC(=O)c1ccccc1-c1nn2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2c1CCCN1CCCCC1CC(=O)c1ccccc1-c1nn2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2c1CCCN1CCCCC1.
What is the InChIKey of methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate?
The InChIKey is HXXRVSHFJAZZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H94N8O5/c1-48(2)28-39-73(40-29-49(3)4)66(78)52-32-43-75-61(45-52)59(26-19-36-71-34-16-10-17-35-71)64(69-75)56-23-12-11-22-55(56)63(77)47-54-21-15-18-37-72(54)38-20-27-60-62-46-53(67(79)74(41-30-50(5)6)42-31-51(7)8)33-44-76(62)70-65(60)57-24-13-14-25-58(57)68(80)81-9/h11-14,22-25,32-33,43-46,48-51,54H,10,15-21,26-31,34-42,47H2,1-9H3.
What are the key properties of methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate?
methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate has a molecular weight of 1103.55 g/mol, XLogP of 13.65, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[bis(3-methylbutyl)carbamoyl]-3-[3-[2-[2-[2-[5-[bis(3-methylbutyl)carbamoyl]-3-(3-piperidin-1-ylpropyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-oxoethyl]piperidin-1-yl]propyl]pyrazolo[1,5-a]pyridin-2-yl]benzoate is sourced from PubChem (CID 123502469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).