cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one

C19H27N5O2Si — CID 86678481

IUPACcis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C19H27N5O2Si/c1-13-9-14(25)10-15(13)18-22-21-17-11-20-19-16(24(17)18)5-6-23(19)12-26-7-8-27(2,3)4/h5-6,11,13,15H,7-10,12H2,1-4H3/t13-,15+/m1/s1
InChIKeyFGFSKVVASLNQJE-HIFRSBDPSA-N
MW385.54 g/mol
LogP3.47
Rot. Bonds6

About cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one

cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one (PubChem CID 86678481) has the molecular formula C19H27N5O2Si and a molecular weight of 385.54 g/mol. Its IUPAC name is cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one
PubChem CID86678481
Molecular FormulaC19H27N5O2Si
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Namecis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C19H27N5O2Si/c1-13-9-14(25)10-15(13)18-22-21-17-11-20-19-16(24(17)18)5-6-23(19)12-26-7-8-27(2,3)4/h5-6,11,13,15H,7-10,12H2,1-4H3/t13-,15+/m1/s1
InChIKeyFGFSKVVASLNQJE-HIFRSBDPSA-N
XLogP3.47
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one with MolForge

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Related Compounds

(E)-3-[(1S,3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]prop-2-enenitrile
CID 89439353
trimethyl-[2-[[12-(2-methylcyclohexyl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl]silane
CID 58115017
sodium;2,5-dichloropyrazine;3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol;5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile;hydride
CID 158312260
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
13-cyclohexyl-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 90335875
trimethyl-[2-(pyrrolo[2,3-d]pyrimidin-7-ylmethoxy)ethyl]silane
CID 58172492
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71258387
N-[3-methyl-4-[5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]cyclopropanesulfonamide
CID 137466152
4-chloro-N'-cyclooctyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbohydrazide
CID 59292010
7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 70983690
1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58243790
13-[4-(dimethoxymethyl)cyclohexyl]-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 123788808

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
The IUPAC name of cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one (CID 86678481) is cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
The canonical SMILES for cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one is C[C@@H]1CC(=O)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
The InChIKey is FGFSKVVASLNQJE-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H27N5O2Si/c1-13-9-14(25)10-15(13)18-22-21-17-11-20-19-16(24(17)18)5-6-23(19)12-26-7-8-27(2,3)4/h5-6,11,13,15H,7-10,12H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one has a molecular weight of 385.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-methyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one is sourced from PubChem (CID 86678481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).