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

C29H27NO5 — CID 139069918

IUPAC(E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21
InChIInChI=1S/C29H27NO5/c31-25(17-16-20-10-4-1-5-11-20)30-23-18-32-28(21-12-6-2-7-13-21)34-26(23)27-24(30)19-33-29(35-27)22-14-8-3-9-15-22/h1-17,23-24,26-29H,18-19H2/b17-16+/t23-,24-,26+,27+,28+,29+/m0/s1
InChIKeyIHXFLCSAZKMRIU-VXULSSGOSA-N
MW469.54 g/mol
LogP4.51
Rot. Bonds4

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

(E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one (PubChem CID 139069918) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one
PubChem CID139069918
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name(E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21
InChIInChI=1S/C29H27NO5/c31-25(17-16-20-10-4-1-5-11-20)30-23-18-32-28(21-12-6-2-7-13-21)34-26(23)27-24(30)19-33-29(35-27)22-14-8-3-9-15-22/h1-17,23-24,26-29H,18-19H2/b17-16+/t23-,24-,26+,27+,28+,29+/m0/s1
InChIKeyIHXFLCSAZKMRIU-VXULSSGOSA-N
XLogP4.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one (CID 139069918) is (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H](c3ccccc3)OC[C@@H]21.
What is the InChIKey of (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one?
The InChIKey is IHXFLCSAZKMRIU-VXULSSGOSA-N. The full InChI is InChI=1S/C29H27NO5/c31-25(17-16-20-10-4-1-5-11-20)30-23-18-32-28(21-12-6-2-7-13-21)34-26(23)27-24(30)19-33-29(35-27)22-14-8-3-9-15-22/h1-17,23-24,26-29H,18-19H2/b17-16+/t23-,24-,26+,27+,28+,29+/m0/s1.
What are the key properties of (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one has a molecular weight of 469.54 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2R,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 139069918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).