(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

C22H30N6OSi — CID 89439353

IUPAC(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
SMILESC[C@@H]1C[C@H](/C=C/C#N)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C22H30N6OSi/c1-16-12-17(6-5-8-23)13-18(16)21-26-25-20-14-24-22-19(28(20)21)7-9-27(22)15-29-10-11-30(2,3)4/h5-7,9,14,16-18H,10-13,15H2,1-4H3/b6-5+/t16-,17+,18+/m1/s1
InChIKeyMKHKGZRXTXOSFF-BDINKKKZSA-N
MW422.61 g/mol
LogP4.60
Rot. Bonds7

About (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

(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 (PubChem CID 89439353) has the molecular formula C22H30N6OSi and a molecular weight of 422.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89439353
Molecular FormulaC22H30N6OSi
Molecular Weight422.61 g/mol
Exact Mass422.23
IUPAC Name(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
SMILESC[C@@H]1C[C@H](/C=C/C#N)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C22H30N6OSi/c1-16-12-17(6-5-8-23)13-18(16)21-26-25-20-14-24-22-19(28(20)21)7-9-27(22)15-29-10-11-30(2,3)4/h5-7,9,14,16-18H,10-13,15H2,1-4H3/b6-5+/t16-,17+,18+/m1/s1
InChIKeyMKHKGZRXTXOSFF-BDINKKKZSA-N
XLogP4.60
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58243790
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
trimethyl-[2-(pyrrolo[2,3-d]pyrimidin-7-ylmethoxy)ethyl]silane
CID 58172492
3-[4-(pyridin-4-ylmethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]prop-2-enenitrile
CID 175852802
7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 70983690
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
N-[[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexanamine
CID 141355610
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 71258387
trimethyl-[2-[(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 59420154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](/C=C/C#N)C[C@@H]1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of (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?
The InChIKey is MKHKGZRXTXOSFF-BDINKKKZSA-N. The full InChI is InChI=1S/C22H30N6OSi/c1-16-12-17(6-5-8-23)13-18(16)21-26-25-20-14-24-22-19(28(20)21)7-9-27(22)15-29-10-11-30(2,3)4/h5-7,9,14,16-18H,10-13,15H2,1-4H3/b6-5+/t16-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89439353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).