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

C23H30N2O3 — CID 10022793

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate
SMILESCC(C)CCn1c(=O)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc21
InChIInChI=1S/C23H30N2O3/c1-15(2)10-11-25-21-7-5-4-6-19(21)20(14-22(25)26)23(27)28-18-12-16-8-9-17(13-18)24(16)3/h4-7,14-18H,8-13H2,1-3H3/t16-,17+,18?
InChIKeyHHJYVRDQZKTSRP-JWTNVVGKSA-N
MW382.50 g/mol
LogP3.83
Rot. Bonds5

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

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate (PubChem CID 10022793) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate
PubChem CID10022793
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate
SMILESCC(C)CCn1c(=O)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc21
InChIInChI=1S/C23H30N2O3/c1-15(2)10-11-25-21-7-5-4-6-19(21)20(14-22(25)26)23(27)28-18-12-16-8-9-17(13-18)24(16)3/h4-7,14-18H,8-13H2,1-3H3/t16-,17+,18?
InChIKeyHHJYVRDQZKTSRP-JWTNVVGKSA-N
XLogP3.83
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-Isobutyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 182588
1-Butyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 19793437
2-Oxo-1-phenyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339954
2-Oxo-1-propyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340023
1-Isopropyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340030
2-Oxo-1-pentyl-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340205
Acetic acid 1-benzoyl-2,6-dimethyl-1,2,3,4-tetrahydro-quinolin-4-yl ester
CID 645583
1-Benzyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44339976
1-Ethyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340011
1-Methyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340073
1-Hexyl-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340224
1-(3-Methyl-butyl)-2-oxo-1,2-dihydro-quinoline-4-carboxylic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
CID 44340225

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate (CID 10022793) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate is CC(C)CCn1c(=O)cc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc21.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate?
The InChIKey is HHJYVRDQZKTSRP-JWTNVVGKSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)10-11-25-21-7-5-4-6-19(21)20(14-22(25)26)23(27)28-18-12-16-8-9-17(13-18)24(16)3/h4-7,14-18H,8-13H2,1-3H3/t16-,17+,18?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 3.83, 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] 1-(3-methylbutyl)-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 10022793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).