tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate

C38H56N8O5 — CID 139577135

IUPACtert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(CCCOCCOCCN2CCN(CC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C38H56N8O5/c1-38(2,3)51-36(48)27-44-16-14-43(15-17-44)18-20-50-22-21-49-19-6-7-28-23-29(12-13-42-28)46-30-10-11-31(46)26-45(25-30)34(37(40)41)24-33(39)32-8-4-5-9-35(32)47/h4-5,8-9,12-13,23-24,30-31,39,47H,6-7,10-11,14-22,25-27H2,1-3H3,(H3,40,41)/b34-24+,39-33-
InChIKeyPGGVIJWYLNSBND-GEAQRSQVSA-N
MW704.92 g/mol
LogP3.25
Rot. Bonds17

About tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate (PubChem CID 139577135) has the molecular formula C38H56N8O5 and a molecular weight of 704.92 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate
PubChem CID139577135
Molecular FormulaC38H56N8O5
Molecular Weight704.92 g/mol
Exact Mass704.44
IUPAC Nametert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(CCCOCCOCCN2CCN(CC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C38H56N8O5/c1-38(2,3)51-36(48)27-44-16-14-43(15-17-44)18-20-50-22-21-49-19-6-7-28-23-29(12-13-42-28)46-30-10-11-31(46)26-45(25-30)34(37(40)41)24-33(39)32-8-4-5-9-35(32)47/h4-5,8-9,12-13,23-24,30-31,39,47H,6-7,10-11,14-22,25-27H2,1-3H3,(H3,40,41)/b34-24+,39-33-
InChIKeyPGGVIJWYLNSBND-GEAQRSQVSA-N
XLogP3.25
TPSA164.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate 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 tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate (CID 139577135) is tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate is [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)N1CC2CCC(C1)N2c1ccnc(CCCOCCOCCN2CCN(CC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate?
The InChIKey is PGGVIJWYLNSBND-GEAQRSQVSA-N. The full InChI is InChI=1S/C38H56N8O5/c1-38(2,3)51-36(48)27-44-16-14-43(15-17-44)18-20-50-22-21-49-19-6-7-28-23-29(12-13-42-28)46-30-10-11-31(46)26-45(25-30)34(37(40)41)24-33(39)32-8-4-5-9-35(32)47/h4-5,8-9,12-13,23-24,30-31,39,47H,6-7,10-11,14-22,25-27H2,1-3H3,(H3,40,41)/b34-24+,39-33-.
What are the key properties of tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate has a molecular weight of 704.92 g/mol, XLogP of 3.25, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[2-[3-[4-[3-[(E)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]propoxy]ethoxy]ethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 139577135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).