1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide

C60H80N16O13 — CID 167118650

IUPAC1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cnc(-n2cnc(C(=O)NCc3cc(NCCN4CCN(CCOCCOCCOCCOCc5cn(CCOCCOCCOCCOCCC(C)=O)nn5)CC4)ncn3)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C60H80N16O13/c1-45(77)10-21-82-24-27-85-30-31-87-29-26-84-23-20-75-41-49(69-71-75)42-89-35-34-88-33-32-86-28-25-83-22-19-73-17-15-72(16-18-73)14-11-62-53-36-48(66-43-67-53)38-65-59(79)57-68-44-76(70-57)58-55-54(52(81-2)40-64-58)51(39-63-55)56(78)60(80)74-12-8-47(9-13-74)50(37-61)46-6-4-3-5-7-46/h3-7,36,39-41,43-44,63H,8-35,38,42H2,1-2H3,(H,65,79)(H,62,66,67)
InChIKeyZKXFQFDQPIEOMO-UHFFFAOYSA-N
MW1233.40 g/mol
LogP2.59
Rot. Bonds41

About 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide

1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 167118650) has the molecular formula C60H80N16O13 and a molecular weight of 1233.40 g/mol. Its IUPAC name is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID167118650
Molecular FormulaC60H80N16O13
Molecular Weight1233.40 g/mol
Exact Mass1232.61
IUPAC Name1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cnc(-n2cnc(C(=O)NCc3cc(NCCN4CCN(CCOCCOCCOCCOCc5cn(CCOCCOCCOCCOCCC(C)=O)nn5)CC4)ncn3)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C60H80N16O13/c1-45(77)10-21-82-24-27-85-30-31-87-29-26-84-23-20-75-41-49(69-71-75)42-89-35-34-88-33-32-86-28-25-83-22-19-73-17-15-72(16-18-73)14-11-62-53-36-48(66-43-67-53)38-65-59(79)57-68-44-76(70-57)58-55-54(52(81-2)40-64-58)51(39-63-55)56(78)60(80)74-12-8-47(9-13-74)50(37-61)46-6-4-3-5-7-46/h3-7,36,39-41,43-44,63H,8-35,38,42H2,1-2H3,(H,65,79)(H,62,66,67)
InChIKeyZKXFQFDQPIEOMO-UHFFFAOYSA-N
XLogP2.59
TPSA324.80 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide (CID 167118650) is 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide is COc1cnc(-n2cnc(C(=O)NCc3cc(NCCN4CCN(CCOCCOCCOCCOCc5cn(CCOCCOCCOCCOCCC(C)=O)nn5)CC4)ncn3)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.
What is the InChIKey of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ZKXFQFDQPIEOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80N16O13/c1-45(77)10-21-82-24-27-85-30-31-87-29-26-84-23-20-75-41-49(69-71-75)42-89-35-34-88-33-32-86-28-25-83-22-19-73-17-15-72(16-18-73)14-11-62-53-36-48(66-43-67-53)38-65-59(79)57-68-44-76(70-57)58-55-54(52(81-2)40-64-58)51(39-63-55)56(78)60(80)74-12-8-47(9-13-74)50(37-61)46-6-4-3-5-7-46/h3-7,36,39-41,43-44,63H,8-35,38,42H2,1-2H3,(H,65,79)(H,62,66,67).
What are the key properties of 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide?
1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 1233.40 g/mol, XLogP of 2.59, 41 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[[6-[2-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethylamino]pyrimidin-4-yl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167118650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).