N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide

C27H30N6OSi — CID 155581936

IUPACN-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc2c(N3CCC(/C=N/c4ncc(C#C[Si](C)(C)C)cn4)C3)nccc2c1
InChIInChI=1S/C27H30N6OSi/c1-6-25(34)32(2)23-7-8-24-22(15-23)9-12-28-26(24)33-13-10-21(19-33)18-31-27-29-16-20(17-30-27)11-14-35(3,4)5/h6-9,12,15-18,21H,1,10,13,19H2,2-5H3/b31-18+
InChIKeyUBSKPBIRFDTGFU-FDAWAROLSA-N
MW482.66 g/mol
LogP4.63
Rot. Bonds5

About N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide

N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 155581936) has the molecular formula C27H30N6OSi and a molecular weight of 482.66 g/mol. Its IUPAC name is N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
PubChem CID155581936
Molecular FormulaC27H30N6OSi
Molecular Weight482.66 g/mol
Exact Mass482.23
IUPAC NameN-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc2c(N3CCC(/C=N/c4ncc(C#C[Si](C)(C)C)cn4)C3)nccc2c1
InChIInChI=1S/C27H30N6OSi/c1-6-25(34)32(2)23-7-8-24-22(15-23)9-12-28-26(24)33-13-10-21(19-33)18-31-27-29-16-20(17-30-27)11-14-35(3,4)5/h6-9,12,15-18,21H,1,10,13,19H2,2-5H3/b31-18+
InChIKeyUBSKPBIRFDTGFU-FDAWAROLSA-N
XLogP4.63
TPSA74.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The IUPAC name of N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide (CID 155581936) is N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide is C=CC(=O)N(C)c1ccc2c(N3CCC(/C=N/c4ncc(C#C[Si](C)(C)C)cn4)C3)nccc2c1.
What is the InChIKey of N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
The InChIKey is UBSKPBIRFDTGFU-FDAWAROLSA-N. The full InChI is InChI=1S/C27H30N6OSi/c1-6-25(34)32(2)23-7-8-24-22(15-23)9-12-28-26(24)33-13-10-21(19-33)18-31-27-29-16-20(17-30-27)11-14-35(3,4)5/h6-9,12,15-18,21H,1,10,13,19H2,2-5H3/b31-18+.
What are the key properties of N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide?
N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 482.66 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[3-[(E)-[5-(2-trimethylsilylethynyl)pyrimidin-2-yl]iminomethyl]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155581936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).