[2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate

C27H35N3O3 — CID 122422765

IUPAC[2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)C(Cc1ccccc1)(OC(N)=O)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C27H35N3O3/c1-20(2)27(33-26(28)32,14-21-9-5-3-6-10-21)25(31)30-18-23-13-24(19-30)17-29(16-23)15-22-11-7-4-8-12-22/h3-12,20,23-24H,13-19H2,1-2H3,(H2,28,32)
InChIKeyQPOVQDWGJAORDI-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.70
Rot. Bonds7

About [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate

[2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate (PubChem CID 122422765) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate
PubChem CID122422765
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCC(C)C(Cc1ccccc1)(OC(N)=O)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C27H35N3O3/c1-20(2)27(33-26(28)32,14-21-9-5-3-6-10-21)25(31)30-18-23-13-24(19-30)17-29(16-23)15-22-11-7-4-8-12-22/h3-12,20,23-24H,13-19H2,1-2H3,(H2,28,32)
InChIKeyQPOVQDWGJAORDI-UHFFFAOYSA-N
XLogP3.70
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate (CID 122422765) is [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate is CC(C)C(Cc1ccccc1)(OC(N)=O)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1.
What is the InChIKey of [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate?
The InChIKey is QPOVQDWGJAORDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20(2)27(33-26(28)32,14-21-9-5-3-6-10-21)25(31)30-18-23-13-24(19-30)17-29(16-23)15-22-11-7-4-8-12-22/h3-12,20,23-24H,13-19H2,1-2H3,(H2,28,32).
What are the key properties of [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate?
[2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate has a molecular weight of 449.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 122422765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).