tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate

C23H22N2O5 — CID 155579299

IUPACtert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccccc1Oc1cccc2c1C(=O)NC(=O)C2
InChIInChI=1S/C23H22N2O5/c1-23(2,3)30-22(28)24-13-7-10-15-8-4-5-11-17(15)29-18-12-6-9-16-14-19(26)25-21(27)20(16)18/h4-6,8-9,11-12H,13-14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyUCFXDSZTOHOPCH-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate (PubChem CID 155579299) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate
PubChem CID155579299
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nametert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccccc1Oc1cccc2c1C(=O)NC(=O)C2
InChIInChI=1S/C23H22N2O5/c1-23(2,3)30-22(28)24-13-7-10-15-8-4-5-11-17(15)29-18-12-6-9-16-14-19(26)25-21(27)20(16)18/h4-6,8-9,11-12H,13-14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyUCFXDSZTOHOPCH-UHFFFAOYSA-N
XLogP3.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate
CID 155579304
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate
CID 164939870
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-8-phenylmethoxyquinoline-2-carboxylate
CID 10225596
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamate
CID 131227813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate (CID 155579299) is tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1ccccc1Oc1cccc2c1C(=O)NC(=O)C2.
What is the InChIKey of tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate?
The InChIKey is UCFXDSZTOHOPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-23(2,3)30-22(28)24-13-7-10-15-8-4-5-11-17(15)29-18-12-6-9-16-14-19(26)25-21(27)20(16)18/h4-6,8-9,11-12H,13-14H2,1-3H3,(H,24,28)(H,25,26,27).
What are the key properties of tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate has a molecular weight of 406.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 155579299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).