tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

C26H34F3N3O4 — CID 167170244

IUPACtert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESC=CCN(C(=O)[C@H](CC(=C)C)NC)[C@H]1Cc2ccc(C(F)(F)F)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H34F3N3O4/c1-8-11-31(23(34)19(30-7)12-16(2)3)21-13-17-9-10-18(26(27,28)29)14-20(17)32(24(21)35)15-22(33)36-25(4,5)6/h8-10,14,19,21,30H,1-2,11-13,15H2,3-7H3/t19-,21-/m0/s1
InChIKeyHDYLLYHLDZNWIP-FPOVZHCZSA-N
MW509.57 g/mol
LogP3.87
Rot. Bonds9

About tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167170244) has the molecular formula C26H34F3N3O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167170244
Molecular FormulaC26H34F3N3O4
Molecular Weight509.57 g/mol
Exact Mass509.25
IUPAC Nametert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESC=CCN(C(=O)[C@H](CC(=C)C)NC)[C@H]1Cc2ccc(C(F)(F)F)cc2N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H34F3N3O4/c1-8-11-31(23(34)19(30-7)12-16(2)3)21-13-17-9-10-18(26(27,28)29)14-20(17)32(24(21)35)15-22(33)36-25(4,5)6/h8-10,14,19,21,30H,1-2,11-13,15H2,3-7H3/t19-,21-/m0/s1
InChIKeyHDYLLYHLDZNWIP-FPOVZHCZSA-N
XLogP3.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (CID 167170244) is tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is C=CCN(C(=O)[C@H](CC(=C)C)NC)[C@H]1Cc2ccc(C(F)(F)F)cc2N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is HDYLLYHLDZNWIP-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H34F3N3O4/c1-8-11-31(23(34)19(30-7)12-16(2)3)21-13-17-9-10-18(26(27,28)29)14-20(17)32(24(21)35)15-22(33)36-25(4,5)6/h8-10,14,19,21,30H,1-2,11-13,15H2,3-7H3/t19-,21-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 509.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-[[(2S)-4-methyl-2-(methylamino)pent-4-enoyl]-prop-2-enylamino]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 167170244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).