[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate

C22H28N2O3 — CID 10044547

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate
SMILESCC(C)COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2n1
InChIInChI=1S/C22H28N2O3/c1-14(2)13-26-21-12-19(18-6-4-5-7-20(18)23-21)22(25)27-17-10-15-8-9-16(11-17)24(15)3/h4-7,12,14-17H,8-11,13H2,1-3H3/t15-,16+,17?
InChIKeySHSIEQXDSQPUEV-SJPCQFCGSA-N
MW368.48 g/mol
LogP4.05
Rot. Bonds5

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate (PubChem CID 10044547) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate
PubChem CID10044547
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate
SMILESCC(C)COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2n1
InChIInChI=1S/C22H28N2O3/c1-14(2)13-26-21-12-19(18-6-4-5-7-20(18)23-21)22(25)27-17-10-15-8-9-16(11-17)24(15)3/h4-7,12,14-17H,8-11,13H2,1-3H3/t15-,16+,17?
InChIKeySHSIEQXDSQPUEV-SJPCQFCGSA-N
XLogP4.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate with MolForge

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Related Compounds

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-ethoxyquinoline-4-carboxylate
CID 10382620
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate
CID 10473328
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate
CID 10022793
2-(2-methylpropoxy)quinoline-4-carbothioamide
CID 63886476
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) quinoline-3-carboxylate
CID 54421327
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 75059242
2-(2-methylpentoxy)quinoline-4-carboxylic acid
CID 103283216
2-(2-methylpropoxy)quinoline-4-carbonitrile
CID 57354646
thietan-3-yl 2-methylquinoline-4-carboxylate
CID 167776561
methanesulfonic acid;[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 57330916
2-hydroxypropane-1,2,3-tricarboxylic acid;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 164512876
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 6-hydroxy-1H-indole-3-carboxylate
CID 154699579

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate (CID 10044547) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate is CC(C)COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2n1.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate?
The InChIKey is SHSIEQXDSQPUEV-SJPCQFCGSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(2)13-26-21-12-19(18-6-4-5-7-20(18)23-21)22(25)27-17-10-15-8-9-16(11-17)24(15)3/h4-7,12,14-17H,8-11,13H2,1-3H3/t15-,16+,17?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate is sourced from PubChem (CID 10044547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).