(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine

C28H38N2O3 — CID 11236295

IUPAC(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine
SMILESCOC[C@@H]1CCCN1N=C1[C@H](CCc2ccccc2)OC(C)(C)O[C@H]1CCc1ccccc1
InChIInChI=1S/C28H38N2O3/c1-28(2)32-25(18-16-22-11-6-4-7-12-22)27(29-30-20-10-15-24(30)21-31-3)26(33-28)19-17-23-13-8-5-9-14-23/h4-9,11-14,24-26H,10,15-21H2,1-3H3/t24-,25-,26-/m0/s1
InChIKeyIAZVJIVEMYYMFG-GSDHBNRESA-N
MW450.62 g/mol
LogP5.24
Rot. Bonds9

About (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine

(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine (PubChem CID 11236295) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine.

Molecular Properties

Compound Name(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine
PubChem CID11236295
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine
SMILESCOC[C@@H]1CCCN1N=C1[C@H](CCc2ccccc2)OC(C)(C)O[C@H]1CCc1ccccc1
InChIInChI=1S/C28H38N2O3/c1-28(2)32-25(18-16-22-11-6-4-7-12-22)27(29-30-20-10-15-24(30)21-31-3)26(33-28)19-17-23-13-8-5-9-14-23/h4-9,11-14,24-26H,10,15-21H2,1-3H3/t24-,25-,26-/m0/s1
InChIKeyIAZVJIVEMYYMFG-GSDHBNRESA-N
XLogP5.24
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine?
The IUPAC name of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine (CID 11236295) is (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine.
What is the SMILES notation for (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine?
The canonical SMILES for (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine is COC[C@@H]1CCCN1N=C1[C@H](CCc2ccccc2)OC(C)(C)O[C@H]1CCc1ccccc1.
What is the InChIKey of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine?
The InChIKey is IAZVJIVEMYYMFG-GSDHBNRESA-N. The full InChI is InChI=1S/C28H38N2O3/c1-28(2)32-25(18-16-22-11-6-4-7-12-22)27(29-30-20-10-15-24(30)21-31-3)26(33-28)19-17-23-13-8-5-9-14-23/h4-9,11-14,24-26H,10,15-21H2,1-3H3/t24-,25-,26-/m0/s1.
What are the key properties of (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine?
(4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine has a molecular weight of 450.62 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4,6-bis(2-phenylethyl)-1,3-dioxan-5-imine is sourced from PubChem (CID 11236295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).