[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid

C30H41N3O4Si — CID 66599745

IUPAC[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid
SMILESCC(C)[Si](OCc1ccc(C(CN(C)C(=O)O)C(=O)Nc2ccc3cnccc3c2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C30H41N3O4Si/c1-20(2)38(21(3)4,22(5)6)37-19-23-8-10-24(11-9-23)28(18-33(7)30(35)36)29(34)32-27-13-12-26-17-31-15-14-25(26)16-27/h8-17,20-22,28H,18-19H2,1-7H3,(H,32,34)(H,35,36)
InChIKeyIAAUKJUWPMBKFJ-UHFFFAOYSA-N
MW535.76 g/mol
LogP7.26
Rot. Bonds11

About [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid

[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid (PubChem CID 66599745) has the molecular formula C30H41N3O4Si and a molecular weight of 535.76 g/mol. Its IUPAC name is [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid
PubChem CID66599745
Molecular FormulaC30H41N3O4Si
Molecular Weight535.76 g/mol
Exact Mass535.29
IUPAC Name[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid
SMILESCC(C)[Si](OCc1ccc(C(CN(C)C(=O)O)C(=O)Nc2ccc3cnccc3c2)cc1)(C(C)C)C(C)C
InChIInChI=1S/C30H41N3O4Si/c1-20(2)38(21(3)4,22(5)6)37-19-23-8-10-24(11-9-23)28(18-33(7)30(35)36)29(34)32-27-13-12-26-17-31-15-14-25(26)16-27/h8-17,20-22,28H,18-19H2,1-7H3,(H,32,34)(H,35,36)
InChIKeyIAAUKJUWPMBKFJ-UHFFFAOYSA-N
XLogP7.26
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid?
The IUPAC name of [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid (CID 66599745) is [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid.
What is the SMILES notation for [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid?
The canonical SMILES for [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid is CC(C)[Si](OCc1ccc(C(CN(C)C(=O)O)C(=O)Nc2ccc3cnccc3c2)cc1)(C(C)C)C(C)C.
What is the InChIKey of [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid?
The InChIKey is IAAUKJUWPMBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4Si/c1-20(2)38(21(3)4,22(5)6)37-19-23-8-10-24(11-9-23)28(18-33(7)30(35)36)29(34)32-27-13-12-26-17-31-15-14-25(26)16-27/h8-17,20-22,28H,18-19H2,1-7H3,(H,32,34)(H,35,36).
What are the key properties of [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid?
[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid has a molecular weight of 535.76 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid is sourced from PubChem (CID 66599745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).