tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate

C29H41N3O3 — CID 68521694

IUPACtert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate
SMILESCC(C)CC1Cc2c(CC(N)=O)cccc2CN1CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O3/c1-21(2)16-25-18-26-23(17-27(30)33)12-9-13-24(26)20-31(25)14-15-32(28(34)35-29(3,4)5)19-22-10-7-6-8-11-22/h6-13,21,25H,14-20H2,1-5H3,(H2,30,33)
InChIKeyIRMSIFKCAPTDGG-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.92
Rot. Bonds9

About tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate

tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate (PubChem CID 68521694) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate
PubChem CID68521694
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Nametert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate
SMILESCC(C)CC1Cc2c(CC(N)=O)cccc2CN1CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O3/c1-21(2)16-25-18-26-23(17-27(30)33)12-9-13-24(26)20-31(25)14-15-32(28(34)35-29(3,4)5)19-22-10-7-6-8-11-22/h6-13,21,25H,14-20H2,1-5H3,(H2,30,33)
InChIKeyIRMSIFKCAPTDGG-UHFFFAOYSA-N
XLogP4.92
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323299
tert-butyl N-[(4-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323316
tert-butyl N-benzyl-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323162
tert-butyl N-[(3-aminophenyl)methyl]-N-[2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323459
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl 2,3-dihydroindole-1-carboxylate
CID 22162806
tert-butyl N-benzyl-N-[3-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-3-oxopropyl]carbamate
CID 141155510
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate (CID 68521694) is tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate is CC(C)CC1Cc2c(CC(N)=O)cccc2CN1CCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate?
The InChIKey is IRMSIFKCAPTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-21(2)16-25-18-26-23(17-27(30)33)12-9-13-24(26)20-31(25)14-15-32(28(34)35-29(3,4)5)19-22-10-7-6-8-11-22/h6-13,21,25H,14-20H2,1-5H3,(H2,30,33).
What are the key properties of tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate?
tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate has a molecular weight of 479.67 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(2-amino-2-oxoethyl)-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-N-benzylcarbamate is sourced from PubChem (CID 68521694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).