(1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile

C25H30N2OSi — CID 71623296

IUPAC(1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile
SMILESCC=C1[C@@H]2Cc3nc(OC)ccc3[C@@]1(C#N)C[C@@H](C)[C@@H]2[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H30N2OSi/c1-6-20-19-14-22-21(12-13-23(27-22)28-3)25(20,16-26)15-17(2)24(19)29(4,5)18-10-8-7-9-11-18/h6-13,17,19,24H,14-15H2,1-5H3/t17-,19+,24+,25-/m1/s1
InChIKeyYMMXRBXJRXYIMQ-VRCHSZTHSA-N
MW402.61 g/mol
LogP5.00
Rot. Bonds3

About (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile

(1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile (PubChem CID 71623296) has the molecular formula C25H30N2OSi and a molecular weight of 402.61 g/mol. Its IUPAC name is (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name(1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile
PubChem CID71623296
Molecular FormulaC25H30N2OSi
Molecular Weight402.61 g/mol
Exact Mass402.21
IUPAC Name(1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile
SMILESCC=C1[C@@H]2Cc3nc(OC)ccc3[C@@]1(C#N)C[C@@H](C)[C@@H]2[Si](C)(C)c1ccccc1
InChIInChI=1S/C25H30N2OSi/c1-6-20-19-14-22-21(12-13-23(27-22)28-3)25(20,16-26)15-17(2)24(19)29(4,5)18-10-8-7-9-11-18/h6-13,17,19,24H,14-15H2,1-5H3/t17-,19+,24+,25-/m1/s1
InChIKeyYMMXRBXJRXYIMQ-VRCHSZTHSA-N
XLogP5.00
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
The IUPAC name of (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile (CID 71623296) is (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile.
What is the SMILES notation for (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
The canonical SMILES for (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile is CC=C1[C@@H]2Cc3nc(OC)ccc3[C@@]1(C#N)C[C@@H](C)[C@@H]2[Si](C)(C)c1ccccc1.
What is the InChIKey of (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
The InChIKey is YMMXRBXJRXYIMQ-VRCHSZTHSA-N. The full InChI is InChI=1S/C25H30N2OSi/c1-6-20-19-14-22-21(12-13-23(27-22)28-3)25(20,16-26)15-17(2)24(19)29(4,5)18-10-8-7-9-11-18/h6-13,17,19,24H,14-15H2,1-5H3/t17-,19+,24+,25-/m1/s1.
What are the key properties of (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
(1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile has a molecular weight of 402.61 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11R)-10-[dimethyl(phenyl)silyl]-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile is sourced from PubChem (CID 71623296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).