4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate

C38H44N6O7 — CID 67894687

IUPAC4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate
SMILESNC(=O)c1cn(CC2(OC(=O)/C=C/C(=O)OC3(CNC(=O)c4c[nH]c5ccccc45)CN4CCC3CC4)CN3CCC2CC3)c2ccccc12.O
InChIInChI=1S/C38H42N6O6.H2O/c39-35(47)30-20-44(32-8-4-2-6-28(30)32)24-38(23-43-17-13-26(38)14-18-43)50-34(46)10-9-33(45)49-37(22-42-15-11-25(37)12-16-42)21-41-36(48)29-19-40-31-7-3-1-5-27(29)31;/h1-10,19-20,25-26,40H,11-18,21-24H2,(H2,39,47)(H,41,48);1H2/b10-9+;
InChIKeyQNPVFGLDRJBJTJ-RRABGKBLSA-N
MW696.81 g/mol
LogP2.40
Rot. Bonds10

About 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate

4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate (PubChem CID 67894687) has the molecular formula C38H44N6O7 and a molecular weight of 696.81 g/mol. Its IUPAC name is 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate.

Molecular Properties

Compound Name4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate
PubChem CID67894687
Molecular FormulaC38H44N6O7
Molecular Weight696.81 g/mol
Exact Mass696.33
IUPAC Name4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate
SMILESNC(=O)c1cn(CC2(OC(=O)/C=C/C(=O)OC3(CNC(=O)c4c[nH]c5ccccc45)CN4CCC3CC4)CN3CCC2CC3)c2ccccc12.O
InChIInChI=1S/C38H42N6O6.H2O/c39-35(47)30-20-44(32-8-4-2-6-28(30)32)24-38(23-43-17-13-26(38)14-18-43)50-34(46)10-9-33(45)49-37(22-42-15-11-25(37)12-16-42)21-41-36(48)29-19-40-31-7-3-1-5-27(29)31;/h1-10,19-20,25-26,40H,11-18,21-24H2,(H2,39,47)(H,41,48);1H2/b10-9+;
InChIKeyQNPVFGLDRJBJTJ-RRABGKBLSA-N
XLogP2.40
TPSA183.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.81
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate?
The IUPAC name of 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate (CID 67894687) is 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate.
What is the SMILES notation for 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate?
The canonical SMILES for 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate is NC(=O)c1cn(CC2(OC(=O)/C=C/C(=O)OC3(CNC(=O)c4c[nH]c5ccccc45)CN4CCC3CC4)CN3CCC2CC3)c2ccccc12.O.
What is the InChIKey of 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate?
The InChIKey is QNPVFGLDRJBJTJ-RRABGKBLSA-N. The full InChI is InChI=1S/C38H42N6O6.H2O/c39-35(47)30-20-44(32-8-4-2-6-28(30)32)24-38(23-43-17-13-26(38)14-18-43)50-34(46)10-9-33(45)49-37(22-42-15-11-25(37)12-16-42)21-41-36(48)29-19-40-31-7-3-1-5-27(29)31;/h1-10,19-20,25-26,40H,11-18,21-24H2,(H2,39,47)(H,41,48);1H2/b10-9+;.
What are the key properties of 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate?
4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate has a molecular weight of 696.81 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate is sourced from PubChem (CID 67894687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).