tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate

C18H25N3O2 — CID 58824149

IUPACtert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCN)c1cccc2cnccc12
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)8-11-21(12-9-19)16-6-4-5-14-13-20-10-7-15(14)16/h4-7,10,13H,8-9,11-12,19H2,1-3H3
InChIKeyKKCIGRPEFDWKAC-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate

tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate (PubChem CID 58824149) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate
PubChem CID58824149
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCN(CCN)c1cccc2cnccc12
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)8-11-21(12-9-19)16-6-4-5-14-13-20-10-7-15(14)16/h4-7,10,13H,8-9,11-12,19H2,1-3H3
InChIKeyKKCIGRPEFDWKAC-UHFFFAOYSA-N
XLogP2.73
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-isopentylpiperidin-3-yl)isoquinolin-5-amine
CID 17838150
N-[1-(4-methylpentyl)piperidin-3-yl]isoquinolin-5-amine
CID 21098444
3-(Tert-butylamino)-4-(isoquinolin-5-ylamino)cyclobut-3-ene-1,2-dione
CID 9817633
(2S)-N-isoquinolin-5-yl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;methanoic acid
CID 44182264
5-(2-Methylpiperazin-1-yl)isoquinoline
CID 53676532
4-Methyl-5-piperazin-1-ylisoquinoline;bis(2,2,2-trifluoroacetic acid)
CID 117073208
4-methyl-N-pyrrolidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 117073213
4-methyl-N-piperidin-3-ylisoquinolin-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 117073227
5-(3-Methylpiperazin-1-yl)isoquinoline
CID 62812298
5-Acetamidoisoquinoline
CID 3748198
tert-Butyl quinolin-6-ylcarbamate
CID 22318072
N-(isoquinolin-5-yl)-2,2-dimethylpropanamide
CID 59028798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate?
The IUPAC name of tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate (CID 58824149) is tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate is CC(C)(C)OC(=O)CCN(CCN)c1cccc2cnccc12.
What is the InChIKey of tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate?
The InChIKey is KKCIGRPEFDWKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)8-11-21(12-9-19)16-6-4-5-14-13-20-10-7-15(14)16/h4-7,10,13H,8-9,11-12,19H2,1-3H3.
What are the key properties of tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate?
tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate has a molecular weight of 315.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-aminoethyl(isoquinolin-5-yl)amino]propanoate is sourced from PubChem (CID 58824149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).