tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine

C27H40N4O2 — CID 162225428

IUPACtert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESCN(C)c1cccc2c1CCN(C(=O)OC(C)(C)C)C2.CN(C)c1cccc2c1CCNC2
InChIInChI=1S/C16H24N2O2.C11H16N2/c1-16(2,3)20-15(19)18-10-9-13-12(11-18)7-6-8-14(13)17(4)5;1-13(2)11-5-3-4-9-8-12-7-6-10(9)11/h6-8H,9-11H2,1-5H3;3-5,12H,6-8H2,1-2H3
InChIKeyZURQIHSFVNXILN-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine

tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine (PubChem CID 162225428) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine.

Molecular Properties

Compound Nametert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
PubChem CID162225428
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Nametert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESCN(C)c1cccc2c1CCN(C(=O)OC(C)(C)C)C2.CN(C)c1cccc2c1CCNC2
InChIInChI=1S/C16H24N2O2.C11H16N2/c1-16(2,3)20-15(19)18-10-9-13-12(11-18)7-6-8-14(13)17(4)5;1-13(2)11-5-3-4-9-8-12-7-6-10(9)11/h6-8H,9-11H2,1-5H3;3-5,12H,6-8H2,1-2H3
InChIKeyZURQIHSFVNXILN-UHFFFAOYSA-N
XLogP4.44
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135
tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,2,3,4-tetrahydroisoquinolin-6-ol;hydrobromide
CID 161430493
tert-butyl 5-(1-aminopropan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251528
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl 5-[(3-methylcyclobutyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107251517
tert-butyl 5-(3-iodopropoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154621830
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine?
The IUPAC name of tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine (CID 162225428) is tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine.
What is the SMILES notation for tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine?
The canonical SMILES for tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine is CN(C)c1cccc2c1CCN(C(=O)OC(C)(C)C)C2.CN(C)c1cccc2c1CCNC2.
What is the InChIKey of tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine?
The InChIKey is ZURQIHSFVNXILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.C11H16N2/c1-16(2,3)20-15(19)18-10-9-13-12(11-18)7-6-8-14(13)17(4)5;1-13(2)11-5-3-4-9-8-12-7-6-10(9)11/h6-8H,9-11H2,1-5H3;3-5,12H,6-8H2,1-2H3.
What are the key properties of tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine?
tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine has a molecular weight of 452.64 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine is sourced from PubChem (CID 162225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).