(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C29H28BrN3O4 — CID 140787858

About (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-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)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 140787858) has the molecular formula C29H28BrN3O4 and a molecular weight of 562.46 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-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)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• PubChem CID: 140787858
• Molecular Formula: C29H28BrN3O4
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.13
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
• SMILES: [C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2
• InChI: InChI=1S/C29H28BrN3O4/c1-31-23-16-22-25(27(32-23)36-2)28(35)26(34)21(17-33-14-6-7-15-33)24(18-8-4-3-5-9-18)29(28,37-22)19-10-12-20(30)13-11-19/h3-5,8-13,16,21,24,26,34-35H,6-7,14-15,17H2,2H3/t21-,24-,26-,28+,29+/m1/s1
• InChIKey: JODUUTUWRRMXMC-SKIUGIQWSA-N
• XLogP: 4.75
• TPSA: 79.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-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)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 140787858) is (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-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)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-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)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is [C-]#[N+]c1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CCCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(Br)cc1)O2.

What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?

The InChIKey is JODUUTUWRRMXMC-SKIUGIQWSA-N. The full InChI is InChI=1S/C29H28BrN3O4/c1-31-23-16-22-25(27(32-23)36-2)28(35)26(34)21(17-33-14-6-7-15-33)24(18-8-4-3-5-9-18)29(28,37-22)19-10-12-20(30)13-11-19/h3-5,8-13,16,21,24,26,34-35H,6-7,14-15,17H2,2H3/t21-,24-,26-,28+,29+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-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)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 562.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-6-(4-bromophenyl)-10-isocyano-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 140787858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).