tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate

C21H21N3O3 — CID 54197317

IUPACtert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H21N3O3/c1-21(2,3)27-20(26)24-16-10-8-15(9-11-16)23-19(25)18-17-7-5-4-6-14(17)12-13-22-18/h4-13H,1-3H3,(H,23,25)(H,24,26)
InChIKeyPMTICBKPKUWGRL-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.83
Rot. Bonds3

About tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate

tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate (PubChem CID 54197317) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
PubChem CID54197317
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nametert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C21H21N3O3/c1-21(2,3)27-20(26)24-16-10-8-15(9-11-16)23-19(25)18-17-7-5-4-6-14(17)12-13-22-18/h4-13H,1-3H3,(H,23,25)(H,24,26)
InChIKeyPMTICBKPKUWGRL-UHFFFAOYSA-N
XLogP4.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(1-benzofuran-2-carbonylamino)phenyl]carbamate;tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 159951534
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide
CID 177399589
tert-butyl N-[[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]methyl]carbamate
CID 171505071
N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
tert-butyl N-[4-(2-quinolin-4-ylsulfanylethyl)phenyl]carbamate
CID 18790543
methyl 2-(isoquinoline-1-carbonylamino)benzoate
CID 110861602
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate (CID 54197317) is tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
The InChIKey is PMTICBKPKUWGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(2,3)27-20(26)24-16-10-8-15(9-11-16)23-19(25)18-17-7-5-4-6-14(17)12-13-22-18/h4-13H,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate?
tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate has a molecular weight of 363.42 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate is sourced from PubChem (CID 54197317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).