[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C24H28N2O5 — CID 42927970

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C24H28N2O5/c1-16(21(27)26-14-8-11-17-9-5-6-13-20(17)26)30-22(28)18-10-7-12-19(15-18)25-23(29)31-24(2,3)4/h5-7,9-10,12-13,15-16H,8,11,14H2,1-4H3,(H,25,29)
InChIKeyIYAKCUFZXKIFJP-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.56
Rot. Bonds4

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 42927970) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID42927970
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C24H28N2O5/c1-16(21(27)26-14-8-11-17-9-5-6-13-20(17)26)30-22(28)18-10-7-12-19(15-18)25-23(29)31-24(2,3)4/h5-7,9-10,12-13,15-16H,8,11,14H2,1-4H3,(H,25,29)
InChIKeyIYAKCUFZXKIFJP-UHFFFAOYSA-N
XLogP4.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521044
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647011
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519159
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734594
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 51485336
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 18157970
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520999

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 42927970) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is IYAKCUFZXKIFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16(21(27)26-14-8-11-17-9-5-6-13-20(17)26)30-22(28)18-10-7-12-19(15-18)25-23(29)31-24(2,3)4/h5-7,9-10,12-13,15-16H,8,11,14H2,1-4H3,(H,25,29).
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 424.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 42927970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).