tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate

C28H34N2O3 — CID 22032681

IUPACtert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cccc2cnccc12
InChIInChI=1S/C28H34N2O3/c1-27(2,3)21-12-10-19(11-13-21)17-30-26(32)24(16-25(31)33-28(4,5)6)23-9-7-8-20-18-29-15-14-22(20)23/h7-15,18,24H,16-17H2,1-6H3,(H,30,32)
InChIKeySLGSIBQWHCARCJ-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate

tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate (PubChem CID 22032681) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate
PubChem CID22032681
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Nametert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cccc2cnccc12
InChIInChI=1S/C28H34N2O3/c1-27(2,3)21-12-10-19(11-13-21)17-30-26(32)24(16-25(31)33-28(4,5)6)23-9-7-8-20-18-29-15-14-22(20)23/h7-15,18,24H,16-17H2,1-6H3,(H,30,32)
InChIKeySLGSIBQWHCARCJ-UHFFFAOYSA-N
XLogP5.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate with MolForge

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Related Compounds

2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 22032670
tert-butyl (3R)-3-(benzylamino)-3-naphthalen-1-ylpropanoate
CID 101235687
N-[(3,5-dichlorophenyl)methyl]-2-isoquinolin-5-ylpropanamide
CID 22032667
tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
2-isoquinolin-5-yl-2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanamide
CID 22032662
tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672304
tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate
CID 58824149
1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea
CID 91562596
N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584
2-[isoquinolin-5-yl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylazanide
CID 58824148
1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 11725268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate (CID 22032681) is tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate is CC(C)(C)OC(=O)CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cccc2cnccc12.
What is the InChIKey of tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate?
The InChIKey is SLGSIBQWHCARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-27(2,3)21-12-10-19(11-13-21)17-30-26(32)24(16-25(31)33-28(4,5)6)23-9-7-8-20-18-29-15-14-22(20)23/h7-15,18,24H,16-17H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate?
tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate has a molecular weight of 446.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-tert-butylphenyl)methylamino]-3-isoquinolin-5-yl-4-oxobutanoate is sourced from PubChem (CID 22032681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).