3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]

C27H28N2O2 — CID 140589678

IUPAC3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
SMILESc1ccc(CN2CC3CN(Cc4ccccc4)CC(C2)C32Oc3ccccc3O2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-9-21(10-4-1)15-28-17-23-19-29(16-22-11-5-2-6-12-22)20-24(18-28)27(23)30-25-13-7-8-14-26(25)31-27/h1-14,23-24H,15-20H2
InChIKeyNWEHDOXPXPNAES-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.42
Rot. Bonds4

About 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]

3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane] (PubChem CID 140589678) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane].

Molecular Properties

Compound Name3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
PubChem CID140589678
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
SMILESc1ccc(CN2CC3CN(Cc4ccccc4)CC(C2)C32Oc3ccccc3O2)cc1
InChIInChI=1S/C27H28N2O2/c1-3-9-21(10-4-1)15-28-17-23-19-29(16-22-11-5-2-6-12-22)20-24(18-28)27(23)30-25-13-7-8-14-26(25)31-27/h1-14,23-24H,15-20H2
InChIKeyNWEHDOXPXPNAES-UHFFFAOYSA-N
XLogP4.42
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane] with MolForge

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Related Compounds

(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
CID 47003608
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083

Frequently Asked Questions

What is the IUPAC name of 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]?
The IUPAC name of 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane] (CID 140589678) is 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane].
What is the SMILES notation for 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]?
The canonical SMILES for 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane] is c1ccc(CN2CC3CN(Cc4ccccc4)CC(C2)C32Oc3ccccc3O2)cc1.
What is the InChIKey of 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]?
The InChIKey is NWEHDOXPXPNAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-3-9-21(10-4-1)15-28-17-23-19-29(16-22-11-5-2-6-12-22)20-24(18-28)27(23)30-25-13-7-8-14-26(25)31-27/h1-14,23-24H,15-20H2.
What are the key properties of 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]?
3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane] has a molecular weight of 412.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane] is sourced from PubChem (CID 140589678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).