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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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).