(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

C27H29N3O7 — CID 163272659

IUPAC(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
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C27H29N3O7/c1-29(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(13-11-17)30(33)34)26(32,24(19)31)23-20(37-27)14-21(35-3)28-25(23)36-4/h5-14,19,22,24,31-32H,15H2,1-4H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeyMJSVSGYOOTUJDE-IVMYZHNFSA-N
MW507.54 g/mol
LogP2.82
Rot. Bonds7

About (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

(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 (PubChem CID 163272659) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163272659
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name(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
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc([N+](=O)[O-])cc1)O2
InChIInChI=1S/C27H29N3O7/c1-29(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(13-11-17)30(33)34)26(32,24(19)31)23-20(37-27)14-21(35-3)28-25(23)36-4/h5-14,19,22,24,31-32H,15H2,1-4H3/t19-,22-,24-,26+,27+/m1/s1
InChIKeyMJSVSGYOOTUJDE-IVMYZHNFSA-N
XLogP2.82
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc([N+](=O)[O-])cc1)O2.
What is the InChIKey of (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?
The InChIKey is MJSVSGYOOTUJDE-IVMYZHNFSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-29(2)15-19-22(16-8-6-5-7-9-16)27(17-10-12-18(13-11-17)30(33)34)26(32,24(19)31)23-20(37-27)14-21(35-3)28-25(23)36-4/h5-14,19,22,24,31-32H,15H2,1-4H3/t19-,22-,24-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163272659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).