4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid

C21H23NO3 — CID 92878438

IUPAC4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H23NO3/c1-2-13-5-10-18-17(12-13)20-16(4-3-11-25-20)19(22-18)14-6-8-15(9-7-14)21(23)24/h5-10,12,16,19-20,22H,2-4,11H2,1H3,(H,23,24)/t16-,19-,20-/m0/s1
InChIKeyMBHJJEFVHXPPCH-VDGAXYAQSA-N
MW337.42 g/mol
LogP4.58
Rot. Bonds3

About 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid

4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (PubChem CID 92878438) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
PubChem CID92878438
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H23NO3/c1-2-13-5-10-18-17(12-13)20-16(4-3-11-25-20)19(22-18)14-6-8-15(9-7-14)21(23)24/h5-10,12,16,19-20,22H,2-4,11H2,1H3,(H,23,24)/t16-,19-,20-/m0/s1
InChIKeyMBHJJEFVHXPPCH-VDGAXYAQSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid with MolForge

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Related Compounds

(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 51689850
4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 46367352
4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 26367250
4-(8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 43912308
(4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 50813368
4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 154072320
(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 26367934
4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 71761108
(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956356
4-[(1S,2R,10R,11R,12S)-5-ethyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124835058
(5R)-9-(2-methylbutan-2-yl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 143070183
(4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11772150

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The IUPAC name of 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) is 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The canonical SMILES for 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is CCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The InChIKey is MBHJJEFVHXPPCH-VDGAXYAQSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-13-5-10-18-17(12-13)20-16(4-3-11-25-20)19(22-18)14-6-8-15(9-7-14)21(23)24/h5-10,12,16,19-20,22H,2-4,11H2,1H3,(H,23,24)/t16-,19-,20-/m0/s1.
What are the key properties of 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,5R,10bS)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is sourced from PubChem (CID 92878438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).