(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

C31H33N5O5 — CID 163272746

About (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (PubChem CID 163272746) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
• PubChem CID: 163272746
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
• SMILES: COCCN(C)C[C@H]1[C@@H](NOC)[C@@]2(O)c3c(cc(C#N)nc3OC)O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H33N5O5/c1-36(14-15-38-2)19-24-26(21-8-6-5-7-9-21)31(22-12-10-20(17-32)11-13-22)30(37,28(24)35-40-4)27-25(41-31)16-23(18-33)34-29(27)39-3/h5-13,16,24,26,28,35,37H,14-15,19H2,1-4H3/t24-,26-,28-,30+,31+/m1/s1
• InChIKey: JRIYXEKOHLDFCD-UCFKBKJNSA-N
• XLogP: 2.82
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (CID 163272746) is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.

What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is COCCN(C)C[C@H]1[C@@H](NOC)[C@@]2(O)c3c(cc(C#N)nc3OC)O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.

What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

The InChIKey is JRIYXEKOHLDFCD-UCFKBKJNSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-36(14-15-38-2)19-24-26(21-8-6-5-7-9-21)31(22-12-10-20(17-32)11-13-22)30(37,28(24)35-40-4)27-25(41-31)16-23(18-33)34-29(27)39-3/h5-13,16,24,26,28,35,37H,14-15,19H2,1-4H3/t24-,26-,28-,30+,31+/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?

(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile has a molecular weight of 555.64 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-12-methoxy-3-(methoxyamino)-4-[[2-methoxyethyl(methyl)amino]methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is sourced from PubChem (CID 163272746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).