[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate

C27H35N3O3 — CID 122422767

IUPAC[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate
SMILESCC(CCc1ccccc1)[C@H](OC(N)=O)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C27H35N3O3/c1-20(12-13-21-8-4-2-5-9-21)25(33-27(28)32)26(31)30-18-23-14-24(19-30)17-29(16-23)15-22-10-6-3-7-11-22/h2-11,20,23-25H,12-19H2,1H3,(H2,28,32)/t20?,23?,24?,25-/m0/s1
InChIKeyDRKMQRUEPGWFLP-ZOQLTMJBSA-N
MW449.60 g/mol
LogP3.70
Rot. Bonds8

About [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate

[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate (PubChem CID 122422767) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate
PubChem CID122422767
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate
SMILESCC(CCc1ccccc1)[C@H](OC(N)=O)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C27H35N3O3/c1-20(12-13-21-8-4-2-5-9-21)25(33-27(28)32)26(31)30-18-23-14-24(19-30)17-29(16-23)15-22-10-6-3-7-11-22/h2-11,20,23-25H,12-19H2,1H3,(H2,28,32)/t20?,23?,24?,25-/m0/s1
InChIKeyDRKMQRUEPGWFLP-ZOQLTMJBSA-N
XLogP3.70
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

Analyze [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate with MolForge

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Related Compounds

[2-benzyl-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl] carbamate
CID 122422765
benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 122427898
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 14403378
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
[(3S,5R)-1-benzyl-5-methylpiperidin-3-yl] carbamate
CID 90281726
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 70153591
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
CID 104984443
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate?
The IUPAC name of [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate (CID 122422767) is [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate is CC(CCc1ccccc1)[C@H](OC(N)=O)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1.
What is the InChIKey of [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate?
The InChIKey is DRKMQRUEPGWFLP-ZOQLTMJBSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20(12-13-21-8-4-2-5-9-21)25(33-27(28)32)26(31)30-18-23-14-24(19-30)17-29(16-23)15-22-10-6-3-7-11-22/h2-11,20,23-25H,12-19H2,1H3,(H2,28,32)/t20?,23?,24?,25-/m0/s1.
What are the key properties of [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate?
[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate has a molecular weight of 449.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxo-5-phenylpentan-2-yl] carbamate is sourced from PubChem (CID 122422767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).