(1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane

C25H34N2O — CID 23661083

IUPAC(1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane
SMILESCCCCN1C[C@@H]2CC[C@@H](OCc3ccccc3)[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C25H34N2O/c1-2-3-16-26-18-23-14-15-25(28-20-22-12-8-5-9-13-22)24(26)19-27(23)17-21-10-6-4-7-11-21/h4-13,23-25H,2-3,14-20H2,1H3/t23-,24+,25+/m0/s1
InChIKeyBAWRLAUIQOALAY-ISJGIBHGSA-N
MW378.56 g/mol
LogP4.72
Rot. Bonds8

About (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane

(1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane (PubChem CID 23661083) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane
PubChem CID23661083
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name(1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane
SMILESCCCCN1C[C@@H]2CC[C@@H](OCc3ccccc3)[C@H]1CN2Cc1ccccc1
InChIInChI=1S/C25H34N2O/c1-2-3-16-26-18-23-14-15-25(28-20-22-12-8-5-9-13-22)24(26)19-27(23)17-21-10-6-4-7-11-21/h4-13,23-25H,2-3,14-20H2,1H3/t23-,24+,25+/m0/s1
InChIKeyBAWRLAUIQOALAY-ISJGIBHGSA-N
XLogP4.72
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane (CID 23661083) is (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane is CCCCN1C[C@@H]2CC[C@@H](OCc3ccccc3)[C@H]1CN2Cc1ccccc1.
What is the InChIKey of (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane?
The InChIKey is BAWRLAUIQOALAY-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H34N2O/c1-2-3-16-26-18-23-14-15-25(28-20-22-12-8-5-9-13-22)24(26)19-27(23)17-21-10-6-4-7-11-21/h4-13,23-25H,2-3,14-20H2,1H3/t23-,24+,25+/m0/s1.
What are the key properties of (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane?
(1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane has a molecular weight of 378.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-6-benzyl-8-butyl-2-phenylmethoxy-6,8-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 23661083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).