(2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C38H44N2O — CID 100886430

IUPAC(2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCCc1ccc([C@H]2N[C@@H](c3ccc(CC)cc3)C3OC2[C@@H](c2ccc(CC)cc2)N[C@H]3c2ccc(CC)cc2)cc1
InChIInChI=1S/C38H44N2O/c1-5-25-9-17-29(18-10-25)33-37-34(30-19-11-26(6-2)12-20-30)40-36(32-23-15-28(8-4)16-24-32)38(41-37)35(39-33)31-21-13-27(7-3)14-22-31/h9-24,33-40H,5-8H2,1-4H3/t33-,34-,35+,36+,37?,38?
InChIKeyMZRKKWVWDVYUNW-KAAOULNTSA-N
MW544.78 g/mol
LogP8.16
Rot. Bonds8

About (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane

(2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 100886430) has the molecular formula C38H44N2O and a molecular weight of 544.78 g/mol. Its IUPAC name is (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID100886430
Molecular FormulaC38H44N2O
Molecular Weight544.78 g/mol
Exact Mass544.35
IUPAC Name(2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCCc1ccc([C@H]2N[C@@H](c3ccc(CC)cc3)C3OC2[C@@H](c2ccc(CC)cc2)N[C@H]3c2ccc(CC)cc2)cc1
InChIInChI=1S/C38H44N2O/c1-5-25-9-17-29(18-10-25)33-37-34(30-19-11-26(6-2)12-20-30)40-36(32-23-15-28(8-4)16-24-32)38(41-37)35(39-33)31-21-13-27(7-3)14-22-31/h9-24,33-40H,5-8H2,1-4H3/t33-,34-,35+,36+,37?,38?
InChIKeyMZRKKWVWDVYUNW-KAAOULNTSA-N
XLogP8.16
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 100886430) is (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is CCc1ccc([C@H]2N[C@@H](c3ccc(CC)cc3)C3OC2[C@@H](c2ccc(CC)cc2)N[C@H]3c2ccc(CC)cc2)cc1.
What is the InChIKey of (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is MZRKKWVWDVYUNW-KAAOULNTSA-N. The full InChI is InChI=1S/C38H44N2O/c1-5-25-9-17-29(18-10-25)33-37-34(30-19-11-26(6-2)12-20-30)40-36(32-23-15-28(8-4)16-24-32)38(41-37)35(39-33)31-21-13-27(7-3)14-22-31/h9-24,33-40H,5-8H2,1-4H3/t33-,34-,35+,36+,37?,38?.
What are the key properties of (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
(2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 544.78 g/mol, XLogP of 8.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R,8S)-2,4,6,8-tetrakis(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 100886430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).