tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid

C18H26N2O6 — CID 166000332

IUPACtert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCN)ccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O2.C2H2O4/c1-16(2,3)20-15(19)18-9-7-13-10-12(6-8-17)4-5-14(13)11-18;3-1(4)2(5)6/h4-5,10H,6-9,11,17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQIELHYNQPVXQDP-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid

tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid (PubChem CID 166000332) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid.

Molecular Properties

Compound Nametert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
PubChem CID166000332
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Nametert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCN)ccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O2.C2H2O4/c1-16(2,3)20-15(19)18-9-7-13-10-12(6-8-17)4-5-14(13)11-18;3-1(4)2(5)6/h4-5,10H,6-9,11,17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyQIELHYNQPVXQDP-UHFFFAOYSA-N
XLogP1.64
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143733335
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid?
The IUPAC name of tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid (CID 166000332) is tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid.
What is the SMILES notation for tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid?
The canonical SMILES for tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid is CC(C)(C)OC(=O)N1CCc2cc(CCN)ccc2C1.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid?
The InChIKey is QIELHYNQPVXQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.C2H2O4/c1-16(2,3)20-15(19)18-9-7-13-10-12(6-8-17)4-5-14(13)11-18;3-1(4)2(5)6/h4-5,10H,6-9,11,17H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid?
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid has a molecular weight of 366.41 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid is sourced from PubChem (CID 166000332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).