tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate

C17H19ClN2O2 — CID 91488667

IUPACtert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate
SMILESC/C(CC(=O)OC(C)(C)C)=N\c1cccc2cnc(Cl)cc12
InChIInChI=1S/C17H19ClN2O2/c1-11(8-16(21)22-17(2,3)4)20-14-7-5-6-12-10-19-15(18)9-13(12)14/h5-7,9-10H,8H2,1-4H3/b20-11+
InChIKeyIDTIHMSEZUHQKZ-RGVLZGJSSA-N
MW318.80 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate

tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate (PubChem CID 91488667) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate
PubChem CID91488667
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Nametert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate
SMILESC/C(CC(=O)OC(C)(C)C)=N\c1cccc2cnc(Cl)cc12
InChIInChI=1S/C17H19ClN2O2/c1-11(8-16(21)22-17(2,3)4)20-14-7-5-6-12-10-19-15(18)9-13(12)14/h5-7,9-10H,8H2,1-4H3/b20-11+
InChIKeyIDTIHMSEZUHQKZ-RGVLZGJSSA-N
XLogP4.71
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
CID 178017165
3,5-dichloroisoquinoline
CID 103351538
tert-butyl N-[(1S)-1-(2-chloro-8-methylquinolin-3-yl)ethyl]carbamate
CID 87146008
[5-(diaminomethylideneamino)naphthalen-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10626361
tert-butyl 2-(3-chloro-6-hydrazinyl-2-pyridinyl)acetate
CID 163388939
tert-butyl 2-(3-amino-2,6-dichloro-4-pyridinyl)acetate
CID 149020949
tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate
CID 87869429
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
chloroplatinum(1+);(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanyl-N-quinolin-8-ylbutanimidate
CID 15971390
tert-butyl N-[3-[(8-tert-butylsulfanylquinoline-3-carbonyl)amino]propyl]carbamate
CID 145262810
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate?
The IUPAC name of tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate (CID 91488667) is tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate.
What is the SMILES notation for tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate?
The canonical SMILES for tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate is C/C(CC(=O)OC(C)(C)C)=N\c1cccc2cnc(Cl)cc12.
What is the InChIKey of tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate?
The InChIKey is IDTIHMSEZUHQKZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-11(8-16(21)22-17(2,3)4)20-14-7-5-6-12-10-19-15(18)9-13(12)14/h5-7,9-10H,8H2,1-4H3/b20-11+.
What are the key properties of tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate?
tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate has a molecular weight of 318.80 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloroisoquinolin-5-yl)iminobutanoate is sourced from PubChem (CID 91488667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).