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

C27H25N3O5 — CID 129138539

IUPAC(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1nccc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C27H25N3O5/c1-30(2)25(32)20-21(17-7-5-4-6-8-17)27(18-11-9-16(15-28)10-12-18)26(33,23(20)31)22-19(35-27)13-14-29-24(22)34-3/h4-14,20-21,23,31,33H,1-3H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyDOKFUFPMLHWEOI-WFINZZCUSA-N
MW471.51 g/mol
LogP2.30
Rot. Bonds4

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

(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138539) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138539
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1nccc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C27H25N3O5/c1-30(2)25(32)20-21(17-7-5-4-6-8-17)27(18-11-9-16(15-28)10-12-18)26(33,23(20)31)22-19(35-27)13-14-29-24(22)34-3/h4-14,20-21,23,31,33H,1-3H3/t20-,21-,23-,26+,27+/m1/s1
InChIKeyDOKFUFPMLHWEOI-WFINZZCUSA-N
XLogP2.30
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-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)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138539) is (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-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)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is COc1nccc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is DOKFUFPMLHWEOI-WFINZZCUSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-30(2)25(32)20-21(17-7-5-4-6-8-17)27(18-11-9-16(15-28)10-12-18)26(33,23(20)31)22-19(35-27)13-14-29-24(22)34-3/h4-14,20-21,23,31,33H,1-3H3/t20-,21-,23-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.30, 4 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)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-N,N-dimethyl-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129138539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).