(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine

C25H30N2O4 — CID 134874669

IUPAC(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine
SMILESCC(C)C/C=N/N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C25H30N2O4/c1-17(2)13-14-26-27-20-15-28-24(18-9-5-3-6-10-18)30-22(20)23-21(27)16-29-25(31-23)19-11-7-4-8-12-19/h3-12,14,17,20-25H,13,15-16H2,1-2H3/b26-14+/t20-,21-,22+,23+,24?,25?/m0/s1
InChIKeyVQRLORNETXEDKY-AGFISXHRSA-N
MW422.53 g/mol
LogP4.30
Rot. Bonds5

About (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine

(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine (PubChem CID 134874669) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine.

Molecular Properties

Compound Name(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine
PubChem CID134874669
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine
SMILESCC(C)C/C=N/N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21
InChIInChI=1S/C25H30N2O4/c1-17(2)13-14-26-27-20-15-28-24(18-9-5-3-6-10-18)30-22(20)23-21(27)16-29-25(31-23)19-11-7-4-8-12-19/h3-12,14,17,20-25H,13,15-16H2,1-2H3/b26-14+/t20-,21-,22+,23+,24?,25?/m0/s1
InChIKeyVQRLORNETXEDKY-AGFISXHRSA-N
XLogP4.30
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine with MolForge

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Related Compounds

(2R,4As,5as,8R,9ar,9br)-perhydro-2,8-diphenyl-2H,5H,8H-bis-[1,3]dioxino[5,4-b:4',5'-d]-pyrrol
CID 556789
(Z,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 16202285
(4R,6S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 134970846
(E,4S,6R)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 11165220
(E,4R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-imine
CID 14335015
(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11809937
(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane iodide
CID 10028733
(1R,2R,7S,9S)-8,8-dimethyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane
CID 10028734
(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide
CID 10254920
(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium]
CID 10254921
2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol iodide
CID 10324543
2-[(1R,2R,7S,9S)-8-methyl-4,12-diphenyl-3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecan-8-yl]ethanol
CID 10324544

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine?
The IUPAC name of (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine (CID 134874669) is (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine.
What is the SMILES notation for (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine?
The canonical SMILES for (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine is CC(C)C/C=N/N1[C@H]2COC(c3ccccc3)O[C@H]2[C@@H]2OC(c3ccccc3)OC[C@@H]21.
What is the InChIKey of (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine?
The InChIKey is VQRLORNETXEDKY-AGFISXHRSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(2)13-14-26-27-20-15-28-24(18-9-5-3-6-10-18)30-22(20)23-21(27)16-29-25(31-23)19-11-7-4-8-12-19/h3-12,14,17,20-25H,13,15-16H2,1-2H3/b26-14+/t20-,21-,22+,23+,24?,25?/m0/s1.
What are the key properties of (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine?
(E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine has a molecular weight of 422.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-methylbutan-1-imine is sourced from PubChem (CID 134874669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).