tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate

C25H24N2O6 — CID 164939870

IUPACtert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC#Cc1ccc(Oc2cccc3c2C(=O)NC(=O)C3=O)cc1
InChIInChI=1S/C25H24N2O6/c1-25(2,3)33-24(31)26-15-6-4-5-8-16-11-13-17(14-12-16)32-19-10-7-9-18-20(19)22(29)27-23(30)21(18)28/h7,9-14H,4,6,15H2,1-3H3,(H,26,31)(H,27,29,30)
InChIKeyNFNYLQTUQKCCSP-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate

tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate (PubChem CID 164939870) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate
PubChem CID164939870
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Nametert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC#Cc1ccc(Oc2cccc3c2C(=O)NC(=O)C3=O)cc1
InChIInChI=1S/C25H24N2O6/c1-25(2,3)33-24(31)26-15-6-4-5-8-16-11-13-17(14-12-16)32-19-10-7-9-18-20(19)22(29)27-23(30)21(18)28/h7,9-14H,4,6,15H2,1-3H3,(H,26,31)(H,27,29,30)
InChIKeyNFNYLQTUQKCCSP-UHFFFAOYSA-N
XLogP3.59
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
tert-butyl N-[3-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]prop-2-ynyl]carbamate
CID 155579299
tert-butyl N-[2-[2-[2-[2-[(1,3-dioxoisoindol-4-yl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 163291733
tert-butyl N-[7-[2-[(1,3-dioxo-4H-isoquinolin-8-yl)oxy]phenyl]heptyl]carbamate
CID 155579304
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-(6-methylhept-4-ynyl)carbamate
CID 155402013
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate (CID 164939870) is tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate is CC(C)(C)OC(=O)NCCCC#Cc1ccc(Oc2cccc3c2C(=O)NC(=O)C3=O)cc1.
What is the InChIKey of tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate?
The InChIKey is NFNYLQTUQKCCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-25(2,3)33-24(31)26-15-6-4-5-8-16-11-13-17(14-12-16)32-19-10-7-9-18-20(19)22(29)27-23(30)21(18)28/h7,9-14H,4,6,15H2,1-3H3,(H,26,31)(H,27,29,30).
What are the key properties of tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate?
tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate has a molecular weight of 448.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(1,3,4-trioxoisoquinolin-8-yl)oxyphenyl]pent-4-ynyl]carbamate is sourced from PubChem (CID 164939870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).