N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide

C83H94N14O9 — CID 136500287

About N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide

N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide (PubChem CID 136500287) has the molecular formula C83H94N14O9 and a molecular weight of 1431.75 g/mol. Its IUPAC name is N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide
• PubChem CID: 136500287
• Molecular Formula: C83H94N14O9
• Molecular Weight: 1431.75 g/mol
• Exact Mass: 1430.73
• IUPAC Name: N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide
• SMILES: C#CC1(NC(=O)C2(OCc3cc(=O)n4[nH]c(-c5ccccc5)nc4n3)CCCCC2)CCCC2(CCCC(OCc3cc(=O)n4[nH]c(-c5ccccc5)nc4n3)(C(=O)NC3CCC(C4CCC(OCc5cc(=O)c6cc(n5)N=C(c5ccccc5)N6)(C(=O)/C=C(\CC(=C)C5CC5)N(C)CC)CC4)CC3)C2)C1
• InChI: InChI=1S/C83H94N14O9/c1-5-80(92-76(103)82(38-17-10-18-39-82)105-50-63-45-70(100)96-77(86-63)90-73(93-96)59-23-13-8-14-24-59)37-19-35-79(52-80)36-20-40-83(53-79,106-51-64-46-71(101)97-78(87-64)91-74(94-97)60-25-15-9-16-26-60)75(102)85-61-31-29-56(30-32-61)57-33-41-81(42-34-57,68(99)47-65(95(4)6-2)43-54(3)55-27-28-55)104-49-62-44-67(98)66-48-69(84-62)89-72(88-66)58-21-11-7-12-22-58/h1,7-9,11-16,21-26,44-48,55-57,61H,3,6,10,17-20,27-43,49-53H2,2,4H3,(H,85,102)(H,92,103)(H,84,88,89)(H,86,90,93)(H,87,91,94)/b65-47+
• InChIKey: BOCDLLUABJENDQ-JIQDLHIKSA-N
• XLogP: 12.12
• TPSA: 286.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.75
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide?

The IUPAC name of N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide (CID 136500287) is N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide.

What is the SMILES notation for N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide?

The canonical SMILES for N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide is C#CC1(NC(=O)C2(OCc3cc(=O)n4[nH]c(-c5ccccc5)nc4n3)CCCCC2)CCCC2(CCCC(OCc3cc(=O)n4[nH]c(-c5ccccc5)nc4n3)(C(=O)NC3CCC(C4CCC(OCc5cc(=O)c6cc(n5)N=C(c5ccccc5)N6)(C(=O)/C=C(\CC(=C)C5CC5)N(C)CC)CC4)CC3)C2)C1.

What is the InChIKey of N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide?

The InChIKey is BOCDLLUABJENDQ-JIQDLHIKSA-N. The full InChI is InChI=1S/C83H94N14O9/c1-5-80(92-76(103)82(38-17-10-18-39-82)105-50-63-45-70(100)96-77(86-63)90-73(93-96)59-23-13-8-14-24-59)37-19-35-79(52-80)36-20-40-83(53-79,106-51-64-46-71(101)97-78(87-64)91-74(94-97)60-25-15-9-16-26-60)75(102)85-61-31-29-56(30-32-61)57-33-41-81(42-34-57,68(99)47-65(95(4)6-2)43-54(3)55-27-28-55)104-49-62-44-67(98)66-48-69(84-62)89-72(88-66)58-21-11-7-12-22-58/h1,7-9,11-16,21-26,44-48,55-57,61H,3,6,10,17-20,27-43,49-53H2,2,4H3,(H,85,102)(H,92,103)(H,84,88,89)(H,86,90,93)(H,87,91,94)/b65-47+.

What are the key properties of N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide?

N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide has a molecular weight of 1431.75 g/mol, XLogP of 12.12, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 136500287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).