4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C34H38N4O5 — CID 163272680

IUPAC4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCON[C@@H]1[C@H](CN2[C@@H]3CCC[C@H]2CC3)[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(OC)nc(OC)c3[C@]12O
InChIInChI=1S/C34H38N4O5/c1-40-28-18-27-30(32(36-28)41-2)33(39)31(37-42-3)26(20-38-24-10-7-11-25(38)17-16-24)29(22-8-5-4-6-9-22)34(33,43-27)23-14-12-21(19-35)13-15-23/h4-6,8-9,12-15,18,24-26,29,31,37,39H,7,10-11,16-17,20H2,1-3H3/t24-,25+,26-,29-,31-,33+,34+/m1/s1
InChIKeyIDLRIEYJLBCQBX-ZVQAVPCFSA-N
MW582.70 g/mol
LogP4.40
Rot. Bonds8

About 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 163272680) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID163272680
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCON[C@@H]1[C@H](CN2[C@@H]3CCC[C@H]2CC3)[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(OC)nc(OC)c3[C@]12O
InChIInChI=1S/C34H38N4O5/c1-40-28-18-27-30(32(36-28)41-2)33(39)31(37-42-3)26(20-38-24-10-7-11-25(38)17-16-24)29(22-8-5-4-6-9-22)34(33,43-27)23-14-12-21(19-35)13-15-23/h4-6,8-9,12-15,18,24-26,29,31,37,39H,7,10-11,16-17,20H2,1-3H3/t24-,25+,26-,29-,31-,33+,34+/m1/s1
InChIKeyIDLRIEYJLBCQBX-ZVQAVPCFSA-N
XLogP4.40
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile with MolForge

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Related Compounds

4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 163272749
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-4-[(methoxyamino)methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 163272662
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138801
(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-N,10,12-trimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
CID 176713582
(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
4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129139117
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(3-fluoro-3-methylpiperidin-1-yl)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
CID 163826710
(2S,3R,4S,5S,6R)-6-(4-cyclopropylphenyl)-4-(diethylaminomethyl)-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 163272707
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
CID 129138743
(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-10,12-dimethoxy-6-(4-nitrophenyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 163272659
4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129180028
(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-4-[(4,4-difluoropiperidin-1-yl)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 163272642

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 163272680) is 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is CON[C@@H]1[C@H](CN2[C@@H]3CCC[C@H]2CC3)[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(OC)nc(OC)c3[C@]12O.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is IDLRIEYJLBCQBX-ZVQAVPCFSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-40-28-18-27-30(32(36-28)41-2)33(39)31(37-42-3)26(20-38-24-10-7-11-25(38)17-16-24)29(22-8-5-4-6-9-22)34(33,43-27)23-14-12-21(19-35)13-15-23/h4-6,8-9,12-15,18,24-26,29,31,37,39H,7,10-11,16-17,20H2,1-3H3/t24-,25+,26-,29-,31-,33+,34+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 582.70 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 163272680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).