(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide

C27H34ClN3O4Si — CID 58973966

IUPAC(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@H](CO[Si](C)(C)C(C)(C)C)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN3O4Si/c1-17(18-10-12-19(28)13-11-18)25(33)30-22-9-7-8-21-20(22)14-15-31(26(21)34)23(24(29)32)16-35-36(5,6)27(2,3)4/h7-15,17,23H,16H2,1-6H3,(H2,29,32)(H,30,33)/t17?,23-/m1/s1
InChIKeyVNZIVTYKNBAOCZ-IRCUZVAFSA-N
MW528.13 g/mol
LogP5.45
Rot. Bonds8

About (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide

(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 58973966) has the molecular formula C27H34ClN3O4Si and a molecular weight of 528.13 g/mol. Its IUPAC name is (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID58973966
Molecular FormulaC27H34ClN3O4Si
Molecular Weight528.13 g/mol
Exact Mass527.20
IUPAC Name(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide
SMILESCC(C(=O)Nc1cccc2c(=O)n([C@H](CO[Si](C)(C)C(C)(C)C)C(N)=O)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN3O4Si/c1-17(18-10-12-19(28)13-11-18)25(33)30-22-9-7-8-21-20(22)14-15-31(26(21)34)23(24(29)32)16-35-36(5,6)27(2,3)4/h7-15,17,23H,16H2,1-6H3,(H2,29,32)(H,30,33)/t17?,23-/m1/s1
InChIKeyVNZIVTYKNBAOCZ-IRCUZVAFSA-N
XLogP5.45
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.13
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 24760964
CID 24760964
CID 52914034
CID 52914034
CID 52914141
CID 52914141
CID 52914339
CID 52914339
CID 58227574
CID 58227574
CID 59515666
CID 59515666
CID 59515682
CID 59515682
CID 59515696
CID 59515696
CID 59515761
CID 59515761
CID 59515771
CID 59515771
CID 59515778
CID 59515778
CID 59515803
CID 59515803

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide (CID 58973966) is (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide is CC(C(=O)Nc1cccc2c(=O)n([C@H](CO[Si](C)(C)C(C)(C)C)C(N)=O)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is VNZIVTYKNBAOCZ-IRCUZVAFSA-N. The full InChI is InChI=1S/C27H34ClN3O4Si/c1-17(18-10-12-19(28)13-11-18)25(33)30-22-9-7-8-21-20(22)14-15-31(26(21)34)23(24(29)32)16-35-36(5,6)27(2,3)4/h7-15,17,23H,16H2,1-6H3,(H2,29,32)(H,30,33)/t17?,23-/m1/s1.
What are the key properties of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 528.13 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(4-chlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 58973966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).