3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C46H54N4O6 — CID 10078842

IUPAC3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCCCCCCNC(=O)C1OC2OC1CN(Cc1ccccc1)C2Cc1ccccc1)C1OC2OC1CN(Cc1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C46H54N4O6/c51-43(41-39-31-49(29-35-21-11-5-12-22-35)37(45(53-39)55-41)27-33-17-7-3-8-18-33)47-25-15-1-2-16-26-48-44(52)42-40-32-50(30-36-23-13-6-14-24-36)38(46(54-40)56-42)28-34-19-9-4-10-20-34/h3-14,17-24,37-42,45-46H,1-2,15-16,25-32H2,(H,47,51)(H,48,52)
InChIKeyDBLBHAHKVDRFIU-UHFFFAOYSA-N
MW758.96 g/mol
LogP5.25
Rot. Bonds17

About 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 10078842) has the molecular formula C46H54N4O6 and a molecular weight of 758.96 g/mol. Its IUPAC name is 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID10078842
Molecular FormulaC46H54N4O6
Molecular Weight758.96 g/mol
Exact Mass758.40
IUPAC Name3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCCCCCCNC(=O)C1OC2OC1CN(Cc1ccccc1)C2Cc1ccccc1)C1OC2OC1CN(Cc1ccccc1)C2Cc1ccccc1
InChIInChI=1S/C46H54N4O6/c51-43(41-39-31-49(29-35-21-11-5-12-22-35)37(45(53-39)55-41)27-33-17-7-3-8-18-33)47-25-15-1-2-16-26-48-44(52)42-40-32-50(30-36-23-13-6-14-24-36)38(46(54-40)56-42)28-34-19-9-4-10-20-34/h3-14,17-24,37-42,45-46H,1-2,15-16,25-32H2,(H,47,51)(H,48,52)
InChIKeyDBLBHAHKVDRFIU-UHFFFAOYSA-N
XLogP5.25
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 10078842) is 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(NCCCCCCNC(=O)C1OC2OC1CN(Cc1ccccc1)C2Cc1ccccc1)C1OC2OC1CN(Cc1ccccc1)C2Cc1ccccc1.
What is the InChIKey of 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is DBLBHAHKVDRFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O6/c51-43(41-39-31-49(29-35-21-11-5-12-22-35)37(45(53-39)55-41)27-33-17-7-3-8-18-33)47-25-15-1-2-16-26-48-44(52)42-40-32-50(30-36-23-13-6-14-24-36)38(46(54-40)56-42)28-34-19-9-4-10-20-34/h3-14,17-24,37-42,45-46H,1-2,15-16,25-32H2,(H,47,51)(H,48,52).
What are the key properties of 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 758.96 g/mol, XLogP of 5.25, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 10078842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).