bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate

C64H76N8O8 — CID 138628909

IUPACbis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate
SMILESNc1ncc(-c2ccc([C@@]34C[C@@H]3CN(C3CCOCC3)C4)cc2)cc1C(=O)NC12CCC(OC(=O)/C=C/C(=O)OC34CCC(NC(=O)c5cc(-c6ccc([C@@]78C[C@@H]7CN(C7CCOCC7)C8)cc6)cnc5N)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C64H76N8O8/c65-55-51(31-43(35-67-55)41-1-5-45(6-2-41)63-33-47(63)37-71(39-63)49-11-27-77-28-12-49)57(75)69-59-15-21-61(22-16-59,23-17-59)79-53(73)9-10-54(74)80-62-24-18-60(19-25-62,20-26-62)70-58(76)52-32-44(36-68-56(52)66)42-3-7-46(8-4-42)64-34-48(64)38-72(40-64)50-13-29-78-30-14-50/h1-10,31-32,35-36,47-50H,11-30,33-34,37-40H2,(H2,65,67)(H2,66,68)(H,69,75)(H,70,76)/b10-9+/t47-,48-,59?,60?,61?,62?,63+,64+/m1/s1
InChIKeyWLFJTWLSAMXCCR-GTUFETAISA-N
MW1085.36 g/mol
LogP7.97
Rot. Bonds14

About bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate

bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate (PubChem CID 138628909) has the molecular formula C64H76N8O8 and a molecular weight of 1085.36 g/mol. Its IUPAC name is bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate
PubChem CID138628909
Molecular FormulaC64H76N8O8
Molecular Weight1085.36 g/mol
Exact Mass1084.58
IUPAC Namebis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate
SMILESNc1ncc(-c2ccc([C@@]34C[C@@H]3CN(C3CCOCC3)C4)cc2)cc1C(=O)NC12CCC(OC(=O)/C=C/C(=O)OC34CCC(NC(=O)c5cc(-c6ccc([C@@]78C[C@@H]7CN(C7CCOCC7)C8)cc6)cnc5N)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C64H76N8O8/c65-55-51(31-43(35-67-55)41-1-5-45(6-2-41)63-33-47(63)37-71(39-63)49-11-27-77-28-12-49)57(75)69-59-15-21-61(22-16-59,23-17-59)79-53(73)9-10-54(74)80-62-24-18-60(19-25-62,20-26-62)70-58(76)52-32-44(36-68-56(52)66)42-3-7-46(8-4-42)64-34-48(64)38-72(40-64)50-13-29-78-30-14-50/h1-10,31-32,35-36,47-50H,11-30,33-34,37-40H2,(H2,65,67)(H2,66,68)(H,69,75)(H,70,76)/b10-9+/t47-,48-,59?,60?,61?,62?,63+,64+/m1/s1
InChIKeyWLFJTWLSAMXCCR-GTUFETAISA-N
XLogP7.97
TPSA213.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.36
LogP ≤ 57.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate with MolForge

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Related Compounds

2-amino-N-(4-hydroxy-4-methylcyclohexyl)-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628902
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3-methyloxiran-2-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 172689518
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(1-methylsulfonylpiperidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 134202950
2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-[1-(oxan-4-yl)indazol-5-yl]pyridine-3-carboxamide
CID 169087595
2-amino-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-5-[4-[(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628950
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1S,5R)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 134203046
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(1R,5S)-3-(2-morpholin-4-ylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628954
2-amino-5-[4-[1-(2-fluoroethyl)pyrrolidin-3-yl]phenyl]-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)pyridine-3-carboxamide
CID 134203030
2-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-5-phenylpyridine-3-carboxamide
CID 134202955
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 138628971
2-amino-5-[4-[3-(2,2-difluoropropyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-N-(4-hydroxycyclohexyl)pyridine-3-carboxamide
CID 138628942
2-(4-hydroxycyclohexyl)-5-[4-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 156688384

Frequently Asked Questions

What is the IUPAC name of bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate?
The IUPAC name of bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate (CID 138628909) is bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate is Nc1ncc(-c2ccc([C@@]34C[C@@H]3CN(C3CCOCC3)C4)cc2)cc1C(=O)NC12CCC(OC(=O)/C=C/C(=O)OC34CCC(NC(=O)c5cc(-c6ccc([C@@]78C[C@@H]7CN(C7CCOCC7)C8)cc6)cnc5N)(CC3)CC4)(CC1)CC2.
What is the InChIKey of bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate?
The InChIKey is WLFJTWLSAMXCCR-GTUFETAISA-N. The full InChI is InChI=1S/C64H76N8O8/c65-55-51(31-43(35-67-55)41-1-5-45(6-2-41)63-33-47(63)37-71(39-63)49-11-27-77-28-12-49)57(75)69-59-15-21-61(22-16-59,23-17-59)79-53(73)9-10-54(74)80-62-24-18-60(19-25-62,20-26-62)70-58(76)52-32-44(36-68-56(52)66)42-3-7-46(8-4-42)64-34-48(64)38-72(40-64)50-13-29-78-30-14-50/h1-10,31-32,35-36,47-50H,11-30,33-34,37-40H2,(H2,65,67)(H2,66,68)(H,69,75)(H,70,76)/b10-9+/t47-,48-,59?,60?,61?,62?,63+,64+/m1/s1.
What are the key properties of bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate?
bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate has a molecular weight of 1085.36 g/mol, XLogP of 7.97, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[[2-amino-5-[4-[(1R,5S)-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carbonyl]amino]-1-bicyclo[2.2.2]octanyl] (E)-but-2-enedioate is sourced from PubChem (CID 138628909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).