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

C29H31BrN2O5 — CID 129138986

IUPAC(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C29H31BrN2O5/c1-35-24-15-31-16-25-27(24)28(34)23(17-32-11-13-36-14-12-32)22(18-33)26(19-5-3-2-4-6-19)29(28,37-25)20-7-9-21(30)10-8-20/h2-10,15-16,22-23,26,33-34H,11-14,17-18H2,1H3/t22-,23-,26+,28+,29-/m0/s1
InChIKeyIFRZKYZIXROIRF-PUOQHSKASA-N
MW567.48 g/mol
LogP3.68
Rot. Bonds6

About (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 129138986) has the molecular formula C29H31BrN2O5 and a molecular weight of 567.48 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
PubChem CID129138986
Molecular FormulaC29H31BrN2O5
Molecular Weight567.48 g/mol
Exact Mass566.14
IUPAC Name(2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C29H31BrN2O5/c1-35-24-15-31-16-25-27(24)28(34)23(17-32-11-13-36-14-12-32)22(18-33)26(19-5-3-2-4-6-19)29(28,37-25)20-7-9-21(30)10-8-20/h2-10,15-16,22-23,26,33-34H,11-14,17-18H2,1H3/t22-,23-,26+,28+,29-/m0/s1
InChIKeyIFRZKYZIXROIRF-PUOQHSKASA-N
XLogP3.68
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 129138986) is (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[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-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?
The InChIKey is IFRZKYZIXROIRF-PUOQHSKASA-N. The full InChI is InChI=1S/C29H31BrN2O5/c1-35-24-15-31-16-25-27(24)28(34)23(17-32-11-13-36-14-12-32)22(18-33)26(19-5-3-2-4-6-19)29(28,37-25)20-7-9-21(30)10-8-20/h2-10,15-16,22-23,26,33-34H,11-14,17-18H2,1H3/t22-,23-,26+,28+,29-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-6-(4-bromophenyl)-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 567.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 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-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 129138986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).