propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate

C22H31NO3 — CID 126634504

IUPACpropyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H31NO3/c1-2-12-26-22(24)16-10-11-19-18(14-16)21-17(9-6-13-25-21)20(23-19)15-7-4-3-5-8-15/h10-11,14-15,17,20-21,23H,2-9,12-13H2,1H3/t17-,20+,21?/m0/s1
InChIKeyYSUIWBRDDZSFRV-DVUUQMMQSA-N
MW357.49 g/mol
LogP5.10
Rot. Bonds4

About propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate

propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate (PubChem CID 126634504) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate.

Molecular Properties

Compound Namepropyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate
PubChem CID126634504
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namepropyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H31NO3/c1-2-12-26-22(24)16-10-11-19-18(14-16)21-17(9-6-13-25-21)20(23-19)15-7-4-3-5-8-15/h10-11,14-15,17,20-21,23H,2-9,12-13H2,1H3/t17-,20+,21?/m0/s1
InChIKeyYSUIWBRDDZSFRV-DVUUQMMQSA-N
XLogP5.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide
CID 71666947
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 78144869
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71667964
(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 71655613
(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666514
(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71667518
(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666954
4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 92878438
methyl (3aS,4R,9bS)-4-(3-hydroxypropyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-carboxylate
CID 11312358
propyl 4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17243483
methyl 4-[(4aR,5R,10bR)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-fluorobenzoate
CID 154072312
5-cyclopentyl-7-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-8-carboxylic acid;hydrochloride
CID 140665091

Frequently Asked Questions

What is the IUPAC name of propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate?
The IUPAC name of propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate (CID 126634504) is propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate.
What is the SMILES notation for propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate?
The canonical SMILES for propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate is CCCOC(=O)c1ccc2c(c1)C1OCCC[C@H]1[C@@H](C1CCCCC1)N2.
What is the InChIKey of propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate?
The InChIKey is YSUIWBRDDZSFRV-DVUUQMMQSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-12-26-22(24)16-10-11-19-18(14-16)21-17(9-6-13-25-21)20(23-19)15-7-4-3-5-8-15/h10-11,14-15,17,20-21,23H,2-9,12-13H2,1H3/t17-,20+,21?/m0/s1.
What are the key properties of propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate?
propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate is sourced from PubChem (CID 126634504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).