(1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane

C29H49NO8 — CID 12065727

IUPAC(1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane
SMILESCC(C)(C)C1(C)O[C@H]2COCCOCCOCCN(Cc3ccccc3)CCOCCOCCOC[C@@H]2O1
InChIInChI=1S/C29H49NO8/c1-28(2,3)29(4)37-26-23-35-20-18-33-16-14-31-12-10-30(22-25-8-6-5-7-9-25)11-13-32-15-17-34-19-21-36-24-27(26)38-29/h5-9,26-27H,10-24H2,1-4H3/t26-,27-/m0/s1
InChIKeySXQBYGRPVWFEGA-SVBPBHIXSA-N
MW539.71 g/mol
LogP3.15
Rot. Bonds2

About (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane

(1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane (PubChem CID 12065727) has the molecular formula C29H49NO8 and a molecular weight of 539.71 g/mol. Its IUPAC name is (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane.

Molecular Properties

Compound Name(1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane
PubChem CID12065727
Molecular FormulaC29H49NO8
Molecular Weight539.71 g/mol
Exact Mass539.35
IUPAC Name(1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane
SMILESCC(C)(C)C1(C)O[C@H]2COCCOCCOCCN(Cc3ccccc3)CCOCCOCCOC[C@@H]2O1
InChIInChI=1S/C29H49NO8/c1-28(2,3)29(4)37-26-23-35-20-18-33-16-14-31-12-10-30(22-25-8-6-5-7-9-25)11-13-32-15-17-34-19-21-36-24-27(26)38-29/h5-9,26-27H,10-24H2,1-4H3/t26-,27-/m0/s1
InChIKeySXQBYGRPVWFEGA-SVBPBHIXSA-N
XLogP3.15
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane with MolForge

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Related Compounds

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(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
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7-Benzyl-16-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 3700431
(S)-N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 11042283
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
(1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane
CID 14112319
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
CID 56651054
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
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(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-2-yn-1-amine
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Frequently Asked Questions

What is the IUPAC name of (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane?
The IUPAC name of (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane (CID 12065727) is (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane.
What is the SMILES notation for (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane?
The canonical SMILES for (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane is CC(C)(C)C1(C)O[C@H]2COCCOCCOCCN(Cc3ccccc3)CCOCCOCCOC[C@@H]2O1.
What is the InChIKey of (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane?
The InChIKey is SXQBYGRPVWFEGA-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H49NO8/c1-28(2,3)29(4)37-26-23-35-20-18-33-16-14-31-12-10-30(22-25-8-6-5-7-9-25)11-13-32-15-17-34-19-21-36-24-27(26)38-29/h5-9,26-27H,10-24H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane?
(1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane has a molecular weight of 539.71 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,23S)-12-benzyl-25-tert-butyl-25-methyl-3,6,9,15,18,21,24,26-octaoxa-12-azabicyclo[21.3.0]hexacosane is sourced from PubChem (CID 12065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).