(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

C27H28N2O6 — CID 129138494

IUPAC(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(OC)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H28N2O6/c1-29(2)25(31)21-22(16-8-6-5-7-9-16)27(17-10-12-18(33-3)13-11-17)26(32,24(21)30)23-20(35-27)14-19(34-4)15-28-23/h5-15,21-22,24,30,32H,1-4H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyDWIJSXRBTMXFCL-PXIJUOARSA-N
MW476.53 g/mol
LogP2.44
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138494) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138494
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1ccc([C@@]23Oc4cc(OC)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H28N2O6/c1-29(2)25(31)21-22(16-8-6-5-7-9-16)27(17-10-12-18(33-3)13-11-17)26(32,24(21)30)23-20(35-27)14-19(34-4)15-28-23/h5-15,21-22,24,30,32H,1-4H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyDWIJSXRBTMXFCL-PXIJUOARSA-N
XLogP2.44
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138494) is (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is COc1ccc([C@@]23Oc4cc(OC)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is DWIJSXRBTMXFCL-PXIJUOARSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-29(2)25(31)21-22(16-8-6-5-7-9-16)27(17-10-12-18(33-3)13-11-17)26(32,24(21)30)23-20(35-27)14-19(34-4)15-28-23/h5-15,21-22,24,30,32H,1-4H3/t21-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2,3-dihydroxy-10-methoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129138494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).