1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C23H30F3N3O3 — CID 157323788

IUPAC1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(=O)N1CCCc2cccc(CN3CCC4(CC3)CN(C(=O)OC(C)C(F)(F)F)C4)c21
InChIInChI=1S/C23H30F3N3O3/c1-16(23(24,25)26)32-21(31)28-14-22(15-28)8-11-27(12-9-22)13-19-6-3-5-18-7-4-10-29(17(2)30)20(18)19/h3,5-6,16H,4,7-15H2,1-2H3
InChIKeyJLSZSEOBOFGFMR-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.97
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 157323788) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID157323788
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(=O)N1CCCc2cccc(CN3CCC4(CC3)CN(C(=O)OC(C)C(F)(F)F)C4)c21
InChIInChI=1S/C23H30F3N3O3/c1-16(23(24,25)26)32-21(31)28-14-22(15-28)8-11-27(12-9-22)13-19-6-3-5-18-7-4-10-29(17(2)30)20(18)19/h3,5-6,16H,4,7-15H2,1-2H3
InChIKeyJLSZSEOBOFGFMR-UHFFFAOYSA-N
XLogP3.97
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

1,1,1-trifluoropropan-2-yl 7-[(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 157323789
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1-(7-ethyl-2,3-dihydroindol-1-yl)ethanone
CID 101108036
1-[7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methylpropan-1-one
CID 97411931
1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 157258141
1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157096185
1-[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233425
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 158173988
1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 159551341
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 155899632

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 157323788) is 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(=O)N1CCCc2cccc(CN3CCC4(CC3)CN(C(=O)OC(C)C(F)(F)F)C4)c21.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is JLSZSEOBOFGFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-16(23(24,25)26)32-21(31)28-14-22(15-28)8-11-27(12-9-22)13-19-6-3-5-18-7-4-10-29(17(2)30)20(18)19/h3,5-6,16H,4,7-15H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 7-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 157323788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).