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

C25H25BrN2O4 — CID 129138871

IUPAC(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H25BrN2O4/c1-31-20-12-28-13-21-23(20)24(30)19(11-27)18(14-29)22(15-5-3-2-4-6-15)25(24,32-21)16-7-9-17(26)10-8-16/h2-10,12-13,18-19,22,29-30H,11,14,27H2,1H3/t18-,19-,22+,24+,25-/m0/s1
InChIKeyKDWZKFZPGWZUHU-UPIYQZMDSA-N
MW497.39 g/mol
LogP3.31
Rot. Bonds5

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

(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 129138871) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID129138871
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Name(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C25H25BrN2O4/c1-31-20-12-28-13-21-23(20)24(30)19(11-27)18(14-29)22(15-5-3-2-4-6-15)25(24,32-21)16-7-9-17(26)10-8-16/h2-10,12-13,18-19,22,29-30H,11,14,27H2,1H3/t18-,19-,22+,24+,25-/m0/s1
InChIKeyKDWZKFZPGWZUHU-UPIYQZMDSA-N
XLogP3.31
TPSA97.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 129138871) is (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-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](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is KDWZKFZPGWZUHU-UPIYQZMDSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-31-20-12-28-13-21-23(20)24(30)19(11-27)18(14-29)22(15-5-3-2-4-6-15)25(24,32-21)16-7-9-17(26)10-8-16/h2-10,12-13,18-19,22,29-30H,11,14,27H2,1H3/t18-,19-,22+,24+,25-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
(2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 497.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-(aminomethyl)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 129138871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).