tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate

C29H33F3N4O7S — CID 159685194

IUPACtert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate
SMILESCOc1cc(NCCCNC(=O)OC(C)(C)C)nc2ccccc12.COc1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C18H25N3O3.C11H8F3NO4S/c1-18(2,3)24-17(22)20-11-7-10-19-16-12-15(23-4)13-8-5-6-9-14(13)21-16;1-18-9-6-10(19-20(16,17)11(12,13)14)15-8-5-3-2-4-7(8)9/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,21)(H,20,22);2-6H,1H3
InChIKeyMVRUXFVBTGKRFT-UHFFFAOYSA-N
MW638.67 g/mol
LogP6.04
Rot. Bonds9

About tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate

tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 159685194) has the molecular formula C29H33F3N4O7S and a molecular weight of 638.67 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate
PubChem CID159685194
Molecular FormulaC29H33F3N4O7S
Molecular Weight638.67 g/mol
Exact Mass638.20
IUPAC Nametert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate
SMILESCOc1cc(NCCCNC(=O)OC(C)(C)C)nc2ccccc12.COc1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C18H25N3O3.C11H8F3NO4S/c1-18(2,3)24-17(22)20-11-7-10-19-16-12-15(23-4)13-8-5-6-9-14(13)21-16;1-18-9-6-10(19-20(16,17)11(12,13)14)15-8-5-3-2-4-7(8)9/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,21)(H,20,22);2-6H,1H3
InChIKeyMVRUXFVBTGKRFT-UHFFFAOYSA-N
XLogP6.04
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424
N-(3,4-dichlorophenyl)-N'-(4-methoxyquinolin-2-yl)butane-1,4-diamine
CID 44533524
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
[3-[(4-methoxyquinolin-2-yl)amino]-2-phenylpropyl]carbamic acid
CID 22640731
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
(4-methoxyquinolin-2-yl) hydrogen carbonate
CID 70267248
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163
N-(3,3-diethoxypropyl)-4-methoxyquinolin-2-amine
CID 18353658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate (CID 159685194) is tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate is COc1cc(NCCCNC(=O)OC(C)(C)C)nc2ccccc12.COc1cc(OS(=O)(=O)C(F)(F)F)nc2ccccc12.
What is the InChIKey of tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is MVRUXFVBTGKRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C11H8F3NO4S/c1-18(2,3)24-17(22)20-11-7-10-19-16-12-15(23-4)13-8-5-6-9-14(13)21-16;1-18-9-6-10(19-20(16,17)11(12,13)14)15-8-5-3-2-4-7(8)9/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,21)(H,20,22);2-6H,1H3.
What are the key properties of tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate?
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 638.67 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 159685194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).