1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate

C22H40N6O4 — CID 146300675

IUPAC1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)OCC1CN2CCN1CC2)OCC1CN2CCN1CC2
InChIInChI=1S/C22H40N6O4/c29-21(31-17-19-15-25-7-11-27(19)12-8-25)23-5-3-1-2-4-6-24-22(30)32-18-20-16-26-9-13-28(20)14-10-26/h19-20H,1-18H2,(H,23,29)(H,24,30)
InChIKeyGKWNLTJSGALHRF-UHFFFAOYSA-N
MW452.60 g/mol
LogP-0.00
Rot. Bonds11

About 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate

1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (PubChem CID 146300675) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
PubChem CID146300675
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate
SMILESO=C(NCCCCCCNC(=O)OCC1CN2CCN1CC2)OCC1CN2CCN1CC2
InChIInChI=1S/C22H40N6O4/c29-21(31-17-19-15-25-7-11-27(19)12-8-25)23-5-3-1-2-4-6-24-22(30)32-18-20-16-26-9-13-28(20)14-10-26/h19-20H,1-18H2,(H,23,29)(H,24,30)
InChIKeyGKWNLTJSGALHRF-UHFFFAOYSA-N
XLogP-0.00
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate (CID 146300675) is 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is O=C(NCCCCCCNC(=O)OCC1CN2CCN1CC2)OCC1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
The InChIKey is GKWNLTJSGALHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O4/c29-21(31-17-19-15-25-7-11-27(19)12-8-25)23-5-3-1-2-4-6-24-22(30)32-18-20-16-26-9-13-28(20)14-10-26/h19-20H,1-18H2,(H,23,29)(H,24,30).
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate?
1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate has a molecular weight of 452.60 g/mol, XLogP of -0.00, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-ylmethyl N-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)hexyl]carbamate is sourced from PubChem (CID 146300675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).