2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate

C28H34N2O4Si — CID 66730455

IUPAC2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate
SMILESC[Si](C)(C)CCOC(=O)c1ccc2cncc(-c3ccc(CCC(=O)N4CCOCC4)cc3)c2c1
InChIInChI=1S/C28H34N2O4Si/c1-35(2,3)17-16-34-28(32)23-9-10-24-19-29-20-26(25(24)18-23)22-7-4-21(5-8-22)6-11-27(31)30-12-14-33-15-13-30/h4-5,7-10,18-20H,6,11-17H2,1-3H3
InChIKeySLCDUOSQRXEHEQ-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.19
Rot. Bonds8

About 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate

2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate (PubChem CID 66730455) has the molecular formula C28H34N2O4Si and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate
PubChem CID66730455
Molecular FormulaC28H34N2O4Si
Molecular Weight490.68 g/mol
Exact Mass490.23
IUPAC Name2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate
SMILESC[Si](C)(C)CCOC(=O)c1ccc2cncc(-c3ccc(CCC(=O)N4CCOCC4)cc3)c2c1
InChIInChI=1S/C28H34N2O4Si/c1-35(2,3)17-16-34-28(32)23-9-10-24-19-29-20-26(25(24)18-23)22-7-4-21(5-8-22)6-11-27(31)30-12-14-33-15-13-30/h4-5,7-10,18-20H,6,11-17H2,1-3H3
InChIKeySLCDUOSQRXEHEQ-UHFFFAOYSA-N
XLogP5.19
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate (CID 66730455) is 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate is C[Si](C)(C)CCOC(=O)c1ccc2cncc(-c3ccc(CCC(=O)N4CCOCC4)cc3)c2c1.
What is the InChIKey of 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate?
The InChIKey is SLCDUOSQRXEHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4Si/c1-35(2,3)17-16-34-28(32)23-9-10-24-19-29-20-26(25(24)18-23)22-7-4-21(5-8-22)6-11-27(31)30-12-14-33-15-13-30/h4-5,7-10,18-20H,6,11-17H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate?
2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate has a molecular weight of 490.68 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]isoquinoline-6-carboxylate is sourced from PubChem (CID 66730455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).