tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate

C17H18N2O2 — CID 146273577

IUPACtert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cncc2ccccc12
InChIInChI=1S/C17H18N2O2/c1-17(2,3)21-16(20)19-10-6-8-14-12-18-11-13-7-4-5-9-15(13)14/h4-5,7,9,11-12H,10H2,1-3H3,(H,19,20)
InChIKeyCXHBIBHAYBBCCJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate

tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate (PubChem CID 146273577) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
PubChem CID146273577
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1cncc2ccccc12
InChIInChI=1S/C17H18N2O2/c1-17(2,3)21-16(20)19-10-6-8-14-12-18-11-13-7-4-5-9-15(13)14/h4-5,7,9,11-12H,10H2,1-3H3,(H,19,20)
InChIKeyCXHBIBHAYBBCCJ-UHFFFAOYSA-N
XLogP3.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromoisoquinoline;tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 162040709
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-[3-(4-pyrimidin-5-yl-3-pyridinyl)prop-2-ynyl]carbamate
CID 151276183
tert-butyl N-[3-[4-(furan-3-yl)-3-pyridinyl]prop-2-ynyl]carbamate
CID 150794134
tert-butyl N-(3-pyrazin-2-ylprop-2-ynyl)carbamate
CID 130869027
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate
CID 10225596
N-[1-(2-isoquinolin-4-ylethynyl)cyclohexyl]-2,2-dimethylpropanamide
CID 46965732
tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
CID 168938504
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate (CID 146273577) is tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate is CC(C)(C)OC(=O)NCC#Cc1cncc2ccccc12.
What is the InChIKey of tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate?
The InChIKey is CXHBIBHAYBBCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-17(2,3)21-16(20)19-10-6-8-14-12-18-11-13-7-4-5-9-15(13)14/h4-5,7,9,11-12H,10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate?
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate has a molecular weight of 282.34 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate is sourced from PubChem (CID 146273577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).