tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate

C27H34N2O5 — CID 155579304

IUPACtert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCc1ccccc1Oc1cccc2c1C(=O)NC(=O)C2
InChIInChI=1S/C27H34N2O5/c1-27(2,3)34-26(32)28-17-10-6-4-5-7-12-19-13-8-9-15-21(19)33-22-16-11-14-20-18-23(30)29-25(31)24(20)22/h8-9,11,13-16H,4-7,10,12,17-18H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyJIRPUPXWMKHJKT-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.31
Rot. Bonds10

About tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate

tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate (PubChem CID 155579304) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate
PubChem CID155579304
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nametert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCc1ccccc1Oc1cccc2c1C(=O)NC(=O)C2
InChIInChI=1S/C27H34N2O5/c1-27(2,3)34-26(32)28-17-10-6-4-5-7-12-19-13-8-9-15-21(19)33-22-16-11-14-20-18-23(30)29-25(31)24(20)22/h8-9,11,13-16H,4-7,10,12,17-18H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyJIRPUPXWMKHJKT-UHFFFAOYSA-N
XLogP5.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate
CID 155579299
tert-butyl N-[3-[2-[(2R)-butan-2-yl]oxyphenyl]propyl]carbamate
CID 134451823
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
tert-butyl N-[3-[2-(2-hydroxyethylamino)phenyl]propyl]carbamate
CID 123143474
4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid
CID 91257904
tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate
CID 58241890
[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] methanesulfonate
CID 175577390
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate
CID 164939870
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate (CID 155579304) is tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCc1ccccc1Oc1cccc2c1C(=O)NC(=O)C2.
What is the InChIKey of tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate?
The InChIKey is JIRPUPXWMKHJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-27(2,3)34-26(32)28-17-10-6-4-5-7-12-19-13-8-9-15-21(19)33-22-16-11-14-20-18-23(30)29-25(31)24(20)22/h8-9,11,13-16H,4-7,10,12,17-18H2,1-3H3,(H,28,32)(H,29,30,31).
What are the key properties of tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate?
tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate has a molecular weight of 466.58 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate is sourced from PubChem (CID 155579304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).