4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C61H73N15O4 — CID 130315627

IUPAC4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@@]6(NCC6CN(C)CCC6N(C)C(=O)c6ccc(Nc7nc8c(N9C[C@@H]%10CC(O)(c%11ccccc%11)C[C@@H]%10C9)cccn8n7)cc6)C5)cccn4n3)cc2)CC1
InChIInChI=1S/C61H73N15O4/c1-69-27-22-49(23-28-69)71(3)56(78)40-14-18-47(19-15-40)64-59-66-55-53(13-9-26-76(55)68-59)74-38-46-30-50(77)33-60(46,39-74)62-34-44-35-70(2)29-24-51(44)72(4)57(79)41-16-20-48(21-17-41)63-58-65-54-52(12-8-25-75(54)67-58)73-36-42-31-61(80,32-43(42)37-73)45-10-6-5-7-11-45/h5-21,25-26,42-44,46,49,51,62,80H,22-24,27-39H2,1-4H3,(H,63,67)(H,64,68)/t42-,43+,44?,46-,51?,60-,61?/m1/s1
InChIKeyMPYVMJRASGXYRQ-UIEYZSSWSA-N
MW1080.36 g/mol
LogP6.38
Rot. Bonds14

About 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 130315627) has the molecular formula C61H73N15O4 and a molecular weight of 1080.36 g/mol. Its IUPAC name is 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID130315627
Molecular FormulaC61H73N15O4
Molecular Weight1080.36 g/mol
Exact Mass1079.60
IUPAC Name4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@@]6(NCC6CN(C)CCC6N(C)C(=O)c6ccc(Nc7nc8c(N9C[C@@H]%10CC(O)(c%11ccccc%11)C[C@@H]%10C9)cccn8n7)cc6)C5)cccn4n3)cc2)CC1
InChIInChI=1S/C61H73N15O4/c1-69-27-22-49(23-28-69)71(3)56(78)40-14-18-47(19-15-40)64-59-66-55-53(13-9-26-76(55)68-59)74-38-46-30-50(77)33-60(46,39-74)62-34-44-35-70(2)29-24-51(44)72(4)57(79)41-16-20-48(21-17-41)63-58-65-54-52(12-8-25-75(54)67-58)73-36-42-31-61(80,32-43(42)37-73)45-10-6-5-7-11-45/h5-21,25-26,42-44,46,49,51,62,80H,22-24,27-39H2,1-4H3,(H,63,67)(H,64,68)/t42-,43+,44?,46-,51?,60-,61?/m1/s1
InChIKeyMPYVMJRASGXYRQ-UIEYZSSWSA-N
XLogP6.38
TPSA187.35 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.36
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 130315627) is 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5C[C@H]6CC(=O)C[C@@]6(NCC6CN(C)CCC6N(C)C(=O)c6ccc(Nc7nc8c(N9C[C@@H]%10CC(O)(c%11ccccc%11)C[C@@H]%10C9)cccn8n7)cc6)C5)cccn4n3)cc2)CC1.
What is the InChIKey of 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MPYVMJRASGXYRQ-UIEYZSSWSA-N. The full InChI is InChI=1S/C61H73N15O4/c1-69-27-22-49(23-28-69)71(3)56(78)40-14-18-47(19-15-40)64-59-66-55-53(13-9-26-76(55)68-59)74-38-46-30-50(77)33-60(46,39-74)62-34-44-35-70(2)29-24-51(44)72(4)57(79)41-16-20-48(21-17-41)63-58-65-54-52(12-8-25-75(54)67-58)73-36-42-31-61(80,32-43(42)37-73)45-10-6-5-7-11-45/h5-21,25-26,42-44,46,49,51,62,80H,22-24,27-39H2,1-4H3,(H,63,67)(H,64,68)/t42-,43+,44?,46-,51?,60-,61?/m1/s1.
What are the key properties of 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 1080.36 g/mol, XLogP of 6.38, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[(3aS,6aR)-3a-[[4-[[4-[[8-[(3aS,6aR)-5-hydroxy-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]-methylamino]-1-methylpiperidin-3-yl]methylamino]-5-oxo-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 130315627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).