tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C19H25N3O4 — CID 139593165

IUPACtert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc2ccncc2c1
InChIInChI=1S/C19H25N3O4/c1-18(2,3)25-16(23)21-22(17(24)26-19(4,5)6)15-8-7-13-9-10-20-12-14(13)11-15/h7-12H,1-6H3,(H,21,23)
InChIKeyBFVPSJXQYCJEKC-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.42
Rot. Bonds1

About tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 139593165) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID139593165
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc2ccncc2c1
InChIInChI=1S/C19H25N3O4/c1-18(2,3)25-16(23)21-22(17(24)26-19(4,5)6)15-8-7-13-9-10-20-12-14(13)11-15/h7-12H,1-6H3,(H,21,23)
InChIKeyBFVPSJXQYCJEKC-UHFFFAOYSA-N
XLogP4.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 139593165) is tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)c1ccc2ccncc2c1.
What is the InChIKey of tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is BFVPSJXQYCJEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-18(2,3)25-16(23)21-22(17(24)26-19(4,5)6)15-8-7-13-9-10-20-12-14(13)11-15/h7-12H,1-6H3,(H,21,23).
What are the key properties of tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 359.43 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 139593165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).