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

C31H32N4O4 — CID 167052220

IUPAC(2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
SMILESCOc1nc(C#N)cc2c1[C@]1(O)C[C@H](CN(C)CC(C)(C)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C31H32N4O4/c1-29(2,36)19-35(3)18-22-15-30(37)27-25(14-24(17-33)34-28(27)38-4)39-31(30,23-12-10-20(16-32)11-13-23)26(22)21-8-6-5-7-9-21/h5-14,22,26,36-37H,15,18-19H2,1-4H3/t22-,26-,30-,31+/m1/s1
InChIKeyHUGZGRXNEPOUBB-OOTGITCUSA-N
MW524.62 g/mol
LogP3.82
Rot. Bonds7

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

(2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (PubChem CID 167052220) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.

Molecular Properties

Compound Name(2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
PubChem CID167052220
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name(2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
SMILESCOc1nc(C#N)cc2c1[C@]1(O)C[C@H](CN(C)CC(C)(C)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C31H32N4O4/c1-29(2,36)19-35(3)18-22-15-30(37)27-25(14-24(17-33)34-28(27)38-4)39-31(30,23-12-10-20(16-32)11-13-23)26(22)21-8-6-5-7-9-21/h5-14,22,26,36-37H,15,18-19H2,1-4H3/t22-,26-,30-,31+/m1/s1
InChIKeyHUGZGRXNEPOUBB-OOTGITCUSA-N
XLogP3.82
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile with MolForge

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Related Compounds

(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)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138561
(2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-4-[(dimethylamino)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 129138848
(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
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,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
4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine
CID 145318885
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)-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
4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine
CID 145318751
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)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 146426751

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The IUPAC name of (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (CID 167052220) is (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-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 (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The canonical SMILES for (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is COc1nc(C#N)cc2c1[C@]1(O)C[C@H](CN(C)CC(C)(C)O)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The InChIKey is HUGZGRXNEPOUBB-OOTGITCUSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-29(2,36)19-35(3)18-22-15-30(37)27-25(14-24(17-33)34-28(27)38-4)39-31(30,23-12-10-20(16-32)11-13-23)26(22)21-8-6-5-7-9-21/h5-14,22,26,36-37H,15,18-19H2,1-4H3/t22-,26-,30-,31+/m1/s1.
What are the key properties of (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
(2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile has a molecular weight of 524.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is sourced from PubChem (CID 167052220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).