1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C24H32F3N3O5 — CID 167962181

IUPAC1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCN(CC(C)(C)O)C(C)C3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O3.C2HF3O2/c1-5-20(26)25-10-6-7-17-13-18(8-9-19(17)25)21(27)23-11-12-24(16(2)14-23)15-22(3,4)28;3-2(4,5)1(6)7/h5,8-9,13,16,28H,1,6-7,10-12,14-15H2,2-4H3;(H,6,7)
InChIKeyFAJXPTFWNFTOAY-UHFFFAOYSA-N
MW499.53 g/mol
LogP2.70
Rot. Bonds4

About 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 167962181) has the molecular formula C24H32F3N3O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID167962181
Molecular FormulaC24H32F3N3O5
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC Name1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCN(CC(C)(C)O)C(C)C3)ccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H31N3O3.C2HF3O2/c1-5-20(26)25-10-6-7-17-13-18(8-9-19(17)25)21(27)23-11-12-24(16(2)14-23)15-22(3,4)28;3-2(4,5)1(6)7/h5,8-9,13,16,28H,1,6-7,10-12,14-15H2,2-4H3;(H,6,7)
InChIKeyFAJXPTFWNFTOAY-UHFFFAOYSA-N
XLogP2.70
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413208
methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
CID 166413264
1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 154856763
1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 60759910
1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413318
N-methyl-N-(2-phenylethyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413225
1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413350
N'-(1-methyl-6-oxopyridine-3-carbonyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbohydrazide
CID 166413315
N-(2-ethyl-2-phenylbutyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413233
N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413320
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413254

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 167962181) is 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1CCCc2cc(C(=O)N3CCN(CC(C)(C)O)C(C)C3)ccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FAJXPTFWNFTOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.C2HF3O2/c1-5-20(26)25-10-6-7-17-13-18(8-9-19(17)25)21(27)23-11-12-24(16(2)14-23)15-22(3,4)28;3-2(4,5)1(6)7/h5,8-9,13,16,28H,1,6-7,10-12,14-15H2,2-4H3;(H,6,7).
What are the key properties of 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 499.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167962181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).