(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

C27H25N3O7 — CID 176713582

IUPAC(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
SMILESCONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H25N3O7/c1-34-19-13-18-22(25(29-19)35-2)26(33)23(31)20(24(32)30-36-3)21(16-7-5-4-6-8-16)27(26,37-18)17-11-9-15(14-28)10-12-17/h4-13,20-21,23,31,33H,1-3H3,(H,30,32)/t20-,21-,23-,26+,27+/m1/s1
InChIKeyWTENXFJWMGLPQX-WFINZZCUSA-N
MW503.51 g/mol
LogP1.90
Rot. Bonds6

About (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

(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 (PubChem CID 176713582) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176713582
Molecular FormulaC27H25N3O7
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Name(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
SMILESCONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H25N3O7/c1-34-19-13-18-22(25(29-19)35-2)26(33)23(31)20(24(32)30-36-3)21(16-7-5-4-6-8-16)27(26,37-18)17-11-9-15(14-28)10-12-17/h4-13,20-21,23,31,33H,1-3H3,(H,30,32)/t20-,21-,23-,26+,27+/m1/s1
InChIKeyWTENXFJWMGLPQX-WFINZZCUSA-N
XLogP1.90
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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-[[(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
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)-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
methyl (1R,10S,11S)-9-(4-bromophenyl)-1,12,12-trihydroxy-3,5-dimethoxy-10-phenyl-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 140787864
(1R,2R,3S,3aR,8bS)-5-chloro-1,8b-dihydroxy-N,6,8-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 56946635
(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)-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
CID 174005483
CID 174005483
(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylic acid
CID 129138500

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(cc(OC)nc3OC)O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is WTENXFJWMGLPQX-WFINZZCUSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-34-19-13-18-22(25(29-19)35-2)26(33)23(31)20(24(32)30-36-3)21(16-7-5-4-6-8-16)27(26,37-18)17-11-9-15(14-28)10-12-17/h4-13,20-21,23,31,33H,1-3H3,(H,30,32)/t20-,21-,23-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176713582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).