tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane

C53H70N6O5 — CID 157342884

IUPACtert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane
SMILESC.C[C@H](CN(CCc1ccccc1)C(=O)OC(C)(C)C)NCc1ccc2c[n+]([O-])ccc2c1.C[C@H](CN(CCc1ccccc1)C(=O)OC(C)(C)C)NCc1ccc2cnccc2c1
InChIInChI=1S/C26H33N3O3.C26H33N3O2.CH4/c1-20(27-17-22-10-11-24-19-29(31)15-13-23(24)16-22)18-28(25(30)32-26(2,3)4)14-12-21-8-6-5-7-9-21;1-20(28-17-22-10-11-24-18-27-14-12-23(24)16-22)19-29(25(30)31-26(2,3)4)15-13-21-8-6-5-7-9-21;/h5-11,13,15-16,19-20,27H,12,14,17-18H2,1-4H3;5-12,14,16,18,20,28H,13,15,17,19H2,1-4H3;1H4/t2*20-;/m11./s1
InChIKeySOTGSMFBKUNYGC-BEUCPQIGSA-N
MW871.18 g/mol
LogP10.26
Rot. Bonds16

About tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane

tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane (PubChem CID 157342884) has the molecular formula C53H70N6O5 and a molecular weight of 871.18 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane
PubChem CID157342884
Molecular FormulaC53H70N6O5
Molecular Weight871.18 g/mol
Exact Mass870.54
IUPAC Nametert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane
SMILESC.C[C@H](CN(CCc1ccccc1)C(=O)OC(C)(C)C)NCc1ccc2c[n+]([O-])ccc2c1.C[C@H](CN(CCc1ccccc1)C(=O)OC(C)(C)C)NCc1ccc2cnccc2c1
InChIInChI=1S/C26H33N3O3.C26H33N3O2.CH4/c1-20(27-17-22-10-11-24-19-29(31)15-13-23(24)16-22)18-28(25(30)32-26(2,3)4)14-12-21-8-6-5-7-9-21;1-20(28-17-22-10-11-24-18-27-14-12-23(24)16-22)19-29(25(30)31-26(2,3)4)15-13-21-8-6-5-7-9-21;/h5-11,13,15-16,19-20,27H,12,14,17-18H2,1-4H3;5-12,14,16,18,20,28H,13,15,17,19H2,1-4H3;1H4/t2*20-;/m11./s1
InChIKeySOTGSMFBKUNYGC-BEUCPQIGSA-N
XLogP10.26
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.18
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane with MolForge

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Related Compounds

tert-butyl (3R)-3-[[[4-[[(4,4-difluorocyclohexyl)amino]methyl]phenyl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142416955
Tert-butyl 4-[[7-(2-fluoro-6-methylphenyl)isoquinolin-5-yl]amino]piperidine-1-carboxylate
CID 156316677
Tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate
CID 163637106
CID 165078523
CID 165078523
tert-butyl N-[[6-[2-(2,6-dimethyl-4-pyridinyl)-4-pyridinyl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
CID 176956935
tert-butyl N-[[6-[6-(2,6-dimethyl-4-pyridinyl)pyrazin-2-yl]-5-fluoroisoquinolin-3-yl]methyl]carbamate
CID 176957031
tert-butyl N-[[5-fluoro-6-(6-fluoro-2-pyridinyl)isoquinolin-3-yl]methyl]carbamate
CID 176957039
tert-butyl N-[(1S)-2-phenyl-1-(4-phenylisoquinolin-1-yl)ethyl]carbamate
CID 162397425
tert-butyl N-[(1R)-1-isoquinolin-1-yl-2-phenylethyl]carbamate
CID 162400551
tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate
CID 6735736
tert-butyl N-[(2R)-1-[4-(1-methyl-5-naphthalen-2-yl-6-oxo-4-pyridin-4-yl-2-pyridinyl)piperidin-1-yl]-3-phenylpropan-2-yl]carbamate
CID 10077715
tert-butyl N-[(2S)-1-[4-(1-methyl-5-naphthalen-2-yl-6-oxo-4-pyridin-4-yl-2-pyridinyl)piperidin-1-yl]-3-phenylpropan-2-yl]carbamate
CID 10484123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane?
The IUPAC name of tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane (CID 157342884) is tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane.
What is the SMILES notation for tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane?
The canonical SMILES for tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane is C.C[C@H](CN(CCc1ccccc1)C(=O)OC(C)(C)C)NCc1ccc2c[n+]([O-])ccc2c1.C[C@H](CN(CCc1ccccc1)C(=O)OC(C)(C)C)NCc1ccc2cnccc2c1.
What is the InChIKey of tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane?
The InChIKey is SOTGSMFBKUNYGC-BEUCPQIGSA-N. The full InChI is InChI=1S/C26H33N3O3.C26H33N3O2.CH4/c1-20(27-17-22-10-11-24-19-29(31)15-13-23(24)16-22)18-28(25(30)32-26(2,3)4)14-12-21-8-6-5-7-9-21;1-20(28-17-22-10-11-24-18-27-14-12-23(24)16-22)19-29(25(30)31-26(2,3)4)15-13-21-8-6-5-7-9-21;/h5-11,13,15-16,19-20,27H,12,14,17-18H2,1-4H3;5-12,14,16,18,20,28H,13,15,17,19H2,1-4H3;1H4/t2*20-;/m11./s1.
What are the key properties of tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane?
tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane has a molecular weight of 871.18 g/mol, XLogP of 10.26, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane is sourced from PubChem (CID 157342884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).