tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate

C25H31N3O3 — CID 22175477

IUPACtert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2)c2cc(N)ccc2c1=O
InChIInChI=1S/C25H31N3O3/c1-16(2)15-28-21(14-27-24(30)31-25(3,4)5)22(17-9-7-6-8-10-17)20-13-18(26)11-12-19(20)23(28)29/h6-13,16H,14-15,26H2,1-5H3,(H,27,30)
InChIKeyZFBZEULYFNCZEI-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175477) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
PubChem CID22175477
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2)c2cc(N)ccc2c1=O
InChIInChI=1S/C25H31N3O3/c1-16(2)15-28-21(14-27-24(30)31-25(3,4)5)22(17-9-7-6-8-10-17)20-13-18(26)11-12-19(20)23(28)29/h6-13,16H,14-15,26H2,1-5H3,(H,27,30)
InChIKeyZFBZEULYFNCZEI-UHFFFAOYSA-N
XLogP4.93
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175791
tert-butyl N-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175906
tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22176365
[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69363548
tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate
CID 22175548
[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69366681
[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69365059
tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22176271
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
CID 22176156
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (CID 22175477) is tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2)c2cc(N)ccc2c1=O.
What is the InChIKey of tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The InChIKey is ZFBZEULYFNCZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16(2)15-28-21(14-27-24(30)31-25(3,4)5)22(17-9-7-6-8-10-17)20-13-18(26)11-12-19(20)23(28)29/h6-13,16H,14-15,26H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).