tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate

C28H28N2O2 — CID 162397425

IUPACtert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C28H28N2O2/c1-28(2,3)32-27(31)30-25(18-20-12-6-4-7-13-20)26-23-17-11-10-16-22(23)24(19-29-26)21-14-8-5-9-15-21/h4-17,19,25H,18H2,1-3H3,(H,30,31)/t25-/m0/s1
InChIKeyPBNCLAAZNPUNGE-VWLOTQADSA-N
MW424.54 g/mol
LogP6.71
Rot. Bonds5

About tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate

tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate (PubChem CID 162397425) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate
PubChem CID162397425
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Nametert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C28H28N2O2/c1-28(2,3)32-27(31)30-25(18-20-12-6-4-7-13-20)26-23-17-11-10-16-22(23)24(19-29-26)21-14-8-5-9-15-21/h4-17,19,25H,18H2,1-3H3,(H,30,31)/t25-/m0/s1
InChIKeyPBNCLAAZNPUNGE-VWLOTQADSA-N
XLogP6.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(2-naphthalen-2-ylquinolin-4-yl)amino]ethyl]carbamate
CID 12116228
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
tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate
CID 155529746
Quinoline 2
CID 91801114
Ethyl 4-(2-(4-quinolinyl)vinyl)phenylcarbamate
CID 5906860
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine-5-carbamic acid, 10,11-dihydro-, ethyl ester
CID 214748
N-[(3-fluorophenyl)methyl]-1-(1-isoquinolin-1-ylethyl)piperidine-4-carboxamide
CID 90670167
2-(4-methylpiperazin-1-yl)ethyl N-(quinolin-4-ylmethyl)carbamate
CID 172438717
Carbamic acid, N-(3-amino-5,6,7,8-tetrahydro-6-quinolinyl)-, 1,1-dimethylethyl ester
CID 71758256
tert-butyl N-[(1S,2S)-1-amino-1-(4-fluorophenyl)-1-(6-fluoro-3-pyridinyl)propan-2-yl]carbamate
CID 164682595
tert-butyl N-[2-(8-fluorophenanthridin-6-yl)ethyl]carbamate
CID 166446605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate (CID 162397425) is tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ncc(-c2ccccc2)c2ccccc12.
What is the InChIKey of tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate?
The InChIKey is PBNCLAAZNPUNGE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-28(2,3)32-27(31)30-25(18-20-12-6-4-7-13-20)26-23-17-11-10-16-22(23)24(19-29-26)21-14-8-5-9-15-21/h4-17,19,25H,18H2,1-3H3,(H,30,31)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate has a molecular weight of 424.54 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate is sourced from PubChem (CID 162397425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).