[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate

C19H31NO4 — CID 71887972

IUPAC[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2(O)CCCCC2)C2CCCCC12
InChIInChI=1S/C19H31NO4/c1-14-9-12-20(16-8-4-3-7-15(14)16)17(21)13-24-18(22)19(23)10-5-2-6-11-19/h14-16,23H,2-13H2,1H3
InChIKeyQDBXSENWZKOMAR-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.65
Rot. Bonds3

About [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate

[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate (PubChem CID 71887972) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
PubChem CID71887972
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2(O)CCCCC2)C2CCCCC12
InChIInChI=1S/C19H31NO4/c1-14-9-12-20(16-8-4-3-7-15(14)16)17(21)13-24-18(22)19(23)10-5-2-6-11-19/h14-16,23H,2-13H2,1H3
InChIKeyQDBXSENWZKOMAR-UHFFFAOYSA-N
XLogP2.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The IUPAC name of [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate (CID 71887972) is [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate is CC1CCN(C(=O)COC(=O)C2(O)CCCCC2)C2CCCCC12.
What is the InChIKey of [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
The InChIKey is QDBXSENWZKOMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-14-9-12-20(16-8-4-3-7-15(14)16)17(21)13-24-18(22)19(23)10-5-2-6-11-19/h14-16,23H,2-13H2,1H3.
What are the key properties of [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate?
[2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 71887972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).