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

C27H33Cl2N3O4Si — CID 67088187

IUPAC(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)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)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H33Cl2N3O4Si/c1-16(17-9-7-11-20(28)23(17)29)25(34)31-21-12-8-10-19-18(21)13-14-32(26(19)35)22(24(30)33)15-36-37(5,6)27(2,3)4/h7-14,16,22H,15H2,1-6H3,(H2,30,33)(H,31,34)/t16?,22-/m1/s1
InChIKeyVYCCUTBJHFYCPO-VXNXSFHZSA-N
MW562.57 g/mol
LogP6.10
Rot. Bonds8

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

(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide (PubChem CID 67088187) has the molecular formula C27H33Cl2N3O4Si and a molecular weight of 562.57 g/mol. Its IUPAC name is (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide
PubChem CID67088187
Molecular FormulaC27H33Cl2N3O4Si
Molecular Weight562.57 g/mol
Exact Mass561.16
IUPAC Name(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)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)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H33Cl2N3O4Si/c1-16(17-9-7-11-20(28)23(17)29)25(34)31-21-12-8-10-19-18(21)13-14-32(26(19)35)22(24(30)33)15-36-37(5,6)27(2,3)4/h7-14,16,22H,15H2,1-6H3,(H2,30,33)(H,31,34)/t16?,22-/m1/s1
InChIKeyVYCCUTBJHFYCPO-VXNXSFHZSA-N
XLogP6.10
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
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 (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
The IUPAC name of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide (CID 67088187) is (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide.
What is the SMILES notation for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
The canonical SMILES for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)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)c1cccc(Cl)c1Cl.
What is the InChIKey of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
The InChIKey is VYCCUTBJHFYCPO-VXNXSFHZSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4Si/c1-16(17-9-7-11-20(28)23(17)29)25(34)31-21-12-8-10-19-18(21)13-14-32(26(19)35)22(24(30)33)15-36-37(5,6)27(2,3)4/h7-14,16,22H,15H2,1-6H3,(H2,30,33)(H,31,34)/t16?,22-/m1/s1.
What are the key properties of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide?
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide has a molecular weight of 562.57 g/mol, XLogP of 6.10, 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-(2,3-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]propanamide is sourced from PubChem (CID 67088187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).