tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate

C22H24N2O2 — CID 162400551

IUPACtert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C22H24N2O2/c1-22(2,3)26-21(25)24-19(15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-23-20/h4-14,19H,15H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyBSGXCONZIHTRDY-LJQANCHMSA-N
MW348.45 g/mol
LogP5.04
Rot. Bonds4

About tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate

tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate (PubChem CID 162400551) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate
PubChem CID162400551
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nametert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C22H24N2O2/c1-22(2,3)26-21(25)24-19(15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-23-20/h4-14,19H,15H2,1-3H3,(H,24,25)/t19-/m1/s1
InChIKeyBSGXCONZIHTRDY-LJQANCHMSA-N
XLogP5.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate with MolForge

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Related Compounds

Ethyl 3-quinolylcarbamate
CID 95792
1-Isoquinolin-5-yl-3-(1-phenylpropyl)urea
CID 24768203
tert-butyl N-[2-[(2-naphthalen-2-ylquinolin-4-yl)amino]ethyl]carbamate
CID 12116228
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
1,1-Dimethyl-3-{3-[3-({methyl[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino}methyl)isoquinolin-4-yl]propyl}urea
CID 46888376
(S)-2-(dimethylamino)-N-((3-((methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)isoquinolin-4-yl)methyl)acetamide
CID 46888759
N-[4-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butyl]acetamide
CID 76335355
tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate
CID 155529746
tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate
CID 155557864
N-[2-[[6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]ethyl]acetamide
CID 166629515
N-1-naphthyl-N'-(2-pyridinylmethyl)ethanediamide
CID 2218026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate (CID 162400551) is tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nccc2ccccc12.
What is the InChIKey of tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate?
The InChIKey is BSGXCONZIHTRDY-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-22(2,3)26-21(25)24-19(15-16-9-5-4-6-10-16)20-18-12-8-7-11-17(18)13-14-23-20/h4-14,19H,15H2,1-3H3,(H,24,25)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate?
tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate is sourced from PubChem (CID 162400551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).