(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C27H29BrN2O5 — CID 129139092

IUPAC(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H29BrN2O5/c1-30(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(28)13-11-17)26(32,24(19)31)23-20(35-27)14-21(33-3)29-25(23)34-4/h5-14,19,22,24,31-32H,15H2,1-4H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeySGMUBPQVEXPFJY-IVMYZHNFSA-N
MW541.44 g/mol
LogP3.67
Rot. Bonds6

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129139092) has the molecular formula C27H29BrN2O5 and a molecular weight of 541.44 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID129139092
Molecular FormulaC27H29BrN2O5
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
InChIInChI=1S/C27H29BrN2O5/c1-30(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(28)13-11-17)26(32,24(19)31)23-20(35-27)14-21(33-3)29-25(23)34-4/h5-14,19,22,24,31-32H,15H2,1-4H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeySGMUBPQVEXPFJY-IVMYZHNFSA-N
XLogP3.67
TPSA84.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129139092) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is SGMUBPQVEXPFJY-IVMYZHNFSA-N. The full InChI is InChI=1S/C27H29BrN2O5/c1-30(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(28)13-11-17)26(32,24(19)31)23-20(35-27)14-21(33-3)29-25(23)34-4/h5-14,19,22,24,31-32H,15H2,1-4H3/t19-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 541.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129139092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).