tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate

C34H49N3O4Si — CID 59563752

About tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate

tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate (PubChem CID 59563752) has the molecular formula C34H49N3O4Si and a molecular weight of 591.87 g/mol. Its IUPAC name is tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
• PubChem CID: 59563752
• Molecular Formula: C34H49N3O4Si
• Molecular Weight: 591.87 g/mol
• Exact Mass: 591.35
• IUPAC Name: tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
• SMILES: CC(C)[Si](OCc1ccc(C(CN(C)C(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1)(C(C)C)C(C)C
• InChI: InChI=1S/C34H49N3O4Si/c1-23(2)42(24(3)4,25(5)6)40-22-26-11-13-27(14-12-26)31(21-37(10)33(39)41-34(7,8)9)32(38)36-30-16-15-29-20-35-18-17-28(29)19-30/h11-20,23-25,31H,21-22H2,1-10H3,(H,36,38)
• InChIKey: RZOKCYPDFBSOHY-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate (CID 59563752) is tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate is CC(C)[Si](OCc1ccc(C(CN(C)C(=O)OC(C)(C)C)C(=O)Nc2ccc3cnccc3c2)cc1)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate?

The InChIKey is RZOKCYPDFBSOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O4Si/c1-23(2)42(24(3)4,25(5)6)40-22-26-11-13-27(14-12-26)31(21-37(10)33(39)41-34(7,8)9)32(38)36-30-16-15-29-20-35-18-17-28(29)19-30/h11-20,23-25,31H,21-22H2,1-10H3,(H,36,38).

What are the key properties of tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate?

tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate has a molecular weight of 591.87 g/mol, XLogP of 8.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate is sourced from PubChem (CID 59563752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).