(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

C28H29BrN2O5 — CID 129139069

IUPAC(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CNC3COC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H29BrN2O5/c1-34-23-12-30-13-24-26(23)27(33)22(11-31-20-15-35-16-20)21(14-32)25(17-5-3-2-4-6-17)28(27,36-24)18-7-9-19(29)10-8-18/h2-10,12-13,20-22,25,31-33H,11,14-16H2,1H3/t21-,22-,25+,27+,28-/m0/s1
InChIKeyXEZAMGVLOVUUBG-MSRUBZGQSA-N
MW553.45 g/mol
LogP3.34
Rot. Bonds7

About (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 129139069) has the molecular formula C28H29BrN2O5 and a molecular weight of 553.45 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID129139069
Molecular FormulaC28H29BrN2O5
Molecular Weight553.45 g/mol
Exact Mass552.13
IUPAC Name(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CNC3COC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C28H29BrN2O5/c1-34-23-12-30-13-24-26(23)27(33)22(11-31-20-15-35-16-20)21(14-32)25(17-5-3-2-4-6-17)28(27,36-24)18-7-9-19(29)10-8-18/h2-10,12-13,20-22,25,31-33H,11,14-16H2,1H3/t21-,22-,25+,27+,28-/m0/s1
InChIKeyXEZAMGVLOVUUBG-MSRUBZGQSA-N
XLogP3.34
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 129139069) is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is COc1cncc2c1[C@]1(O)[C@@H](CNC3COC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is XEZAMGVLOVUUBG-MSRUBZGQSA-N. The full InChI is InChI=1S/C28H29BrN2O5/c1-34-23-12-30-13-24-26(23)27(33)22(11-31-20-15-35-16-20)21(14-32)25(17-5-3-2-4-6-17)28(27,36-24)18-7-9-19(29)10-8-18/h2-10,12-13,20-22,25,31-33H,11,14-16H2,1H3/t21-,22-,25+,27+,28-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 553.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 129139069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).