(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C28H29BrN2O4 — CID 129180089

About (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 129180089) has the molecular formula C28H29BrN2O4 and a molecular weight of 537.45 g/mol. Its IUPAC name is (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• PubChem CID: 129180089
• Molecular Formula: C28H29BrN2O4
• Molecular Weight: 537.45 g/mol
• Exact Mass: 536.13
• IUPAC Name: (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• SMILES: COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCC3)C(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C28H29BrN2O4/c1-34-22-15-30-16-23-25(22)27(33)26(32)21(17-31-13-5-6-14-31)24(18-7-3-2-4-8-18)28(27,35-23)19-9-11-20(29)12-10-19/h2-4,7-12,15-16,21,24,26,32-33H,5-6,13-14,17H2,1H3/t21-,24?,26-,27+,28+/m1/s1
• InChIKey: DSXQJHHZPQPVJQ-DTILNSKESA-N
• XLogP: 4.20
• TPSA: 75.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The IUPAC name of (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 129180089) is (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

What is the SMILES notation for (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The canonical SMILES for (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCC3)C(c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.

What is the InChIKey of (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The InChIKey is DSXQJHHZPQPVJQ-DTILNSKESA-N. The full InChI is InChI=1S/C28H29BrN2O4/c1-34-22-15-30-16-23-25(22)27(33)26(32)21(17-31-13-5-6-14-31)24(18-7-3-2-4-8-18)28(27,35-23)19-9-11-20(29)12-10-19/h2-4,7-12,15-16,21,24,26,32-33H,5-6,13-14,17H2,1H3/t21-,24?,26-,27+,28+/m1/s1.

What are the key properties of (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 537.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 129180089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).