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

C27H25N3O5 — CID 129138414

IUPAC(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1cnc2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H25N3O5/c1-30(2)25(32)21-22(17-7-5-4-6-8-17)27(18-11-9-16(14-28)10-12-18)26(33,24(21)31)23-20(35-27)13-19(34-3)15-29-23/h4-13,15,21-22,24,31,33H,1-3H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyOKWRKUNUQNZJGS-PXIJUOARSA-N
MW471.51 g/mol
LogP2.30
Rot. Bonds4

About (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-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)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138414) 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-10-methoxy-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)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138414
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCOc1cnc2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O
InChIInChI=1S/C27H25N3O5/c1-30(2)25(32)21-22(17-7-5-4-6-8-17)27(18-11-9-16(14-28)10-12-18)26(33,24(21)31)23-20(35-27)13-19(34-3)15-29-23/h4-13,15,21-22,24,31,33H,1-3H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyOKWRKUNUQNZJGS-PXIJUOARSA-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-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-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)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138414) is (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-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)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-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)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is COc1cnc2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O.
What is the InChIKey of (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-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 OKWRKUNUQNZJGS-PXIJUOARSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-30(2)25(32)21-22(17-7-5-4-6-8-17)27(18-11-9-16(14-28)10-12-18)26(33,24(21)31)23-20(35-27)13-19(34-3)15-29-23/h4-13,15,21-22,24,31,33H,1-3H3/t21-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-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)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-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 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-10-methoxy-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 129138414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).