1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C25H28N2O3/c1-4-11-21(18-12-7-6-8-13-18)27-23(28)16-30-25(29)24-17(3)20(5-2)26-22-15-10-9-14-19(22)24/h6-10,12-15,21H,4-5,11,16H2,1-3H3,(H,27,28)/t21-/m0/s1

2.1.3 InChI Key

HRFKRNVQQYEEAH-NRFANRHFSA-N

2.1.4 Canonical SMILES

CCCC(C1=CC=CC=C1)NC(=O)COC(=O)C2=C(C(=NC3=CC=CC=C32)CC)C

2.1.5 Isomeric SMILES

CCC[C@@H](C1=CC=CC=C1)NC(=O)COC(=O)C2=C(C(=NC3=CC=CC=C32)CC)C

2.2 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₈N₂O₃
Molecular Weight	404.5 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	68.3
Heavy Atom Count	30
Formal Charge	0
Complexity	561
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1107606-68-7

CAS 1107606-68-7

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