(2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one

C28H27NO — CID 11876703

IUPAC(2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one
SMILESO=C1[C@]2(C[C@@H]2c2ccccc2)CN(Cc2ccccc2)C[C@]12C[C@@H]2c1ccccc1
InChIInChI=1S/C28H27NO/c30-26-27(16-24(27)22-12-6-2-7-13-22)19-29(18-21-10-4-1-5-11-21)20-28(26)17-25(28)23-14-8-3-9-15-23/h1-15,24-25H,16-20H2/t24-,25-,27-,28+/m1/s1
InChIKeyMXOGLMLNAHOAEG-KECVVUEUSA-N
MW393.53 g/mol
LogP5.42
Rot. Bonds4

About (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one

(2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one (PubChem CID 11876703) has the molecular formula C28H27NO and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one.

Molecular Properties

Compound Name(2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one
PubChem CID11876703
Molecular FormulaC28H27NO
Molecular Weight393.53 g/mol
Exact Mass393.21
IUPAC Name(2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one
SMILESO=C1[C@]2(C[C@@H]2c2ccccc2)CN(Cc2ccccc2)C[C@]12C[C@@H]2c1ccccc1
InChIInChI=1S/C28H27NO/c30-26-27(16-24(27)22-12-6-2-7-13-22)19-29(18-21-10-4-1-5-11-21)20-28(26)17-25(28)23-14-8-3-9-15-23/h1-15,24-25H,16-20H2/t24-,25-,27-,28+/m1/s1
InChIKeyMXOGLMLNAHOAEG-KECVVUEUSA-N
XLogP5.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5136126
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(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
(3aS,6aS)-5-benzyl-3a,6a-dimethyl-4,6-dihydrofuro[3,4-c]pyrrole-1,3-dione
CID 98080696
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
(5-benzyl-5-azaspiro[2.3]hexan-2-yl)methanamine;dihydrochloride
CID 155821438
1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
CID 102361732
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(1-benzyl-3-fluoroazetidin-3-yl)methanol
CID 146012965
1-benzyl-3-chloro-3-ethylazetidine
CID 135395939

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one?
The IUPAC name of (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one (CID 11876703) is (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one.
What is the SMILES notation for (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one?
The canonical SMILES for (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one is O=C1[C@]2(C[C@@H]2c2ccccc2)CN(Cc2ccccc2)C[C@]12C[C@@H]2c1ccccc1.
What is the InChIKey of (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one?
The InChIKey is MXOGLMLNAHOAEG-KECVVUEUSA-N. The full InChI is InChI=1S/C28H27NO/c30-26-27(16-24(27)22-12-6-2-7-13-22)19-29(18-21-10-4-1-5-11-21)20-28(26)17-25(28)23-14-8-3-9-15-23/h1-15,24-25H,16-20H2/t24-,25-,27-,28+/m1/s1.
What are the key properties of (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one?
(2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one has a molecular weight of 393.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6R)-9-benzyl-2,6-diphenyl-9-azadispiro[2.1.25.33]decan-4-one is sourced from PubChem (CID 11876703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).