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

C19H18ClNO3 — CID 46367352

IUPAC4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C19H18ClNO3/c20-13-7-8-16-15(10-13)18-14(2-1-9-24-18)17(21-16)11-3-5-12(6-4-11)19(22)23/h3-8,10,14,17-18,21H,1-2,9H2,(H,22,23)/t14-,17?,18-/m0/s1
InChIKeyMITVFTQPBNIBOQ-HRWMIKOJSA-N
MW343.81 g/mol
LogP4.67
Rot. Bonds2

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

4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (PubChem CID 46367352) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
PubChem CID46367352
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C19H18ClNO3/c20-13-7-8-16-15(10-13)18-14(2-1-9-24-18)17(21-16)11-3-5-12(6-4-11)19(22)23/h3-8,10,14,17-18,21H,1-2,9H2,(H,22,23)/t14-,17?,18-/m0/s1
InChIKeyMITVFTQPBNIBOQ-HRWMIKOJSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4aS,10bS)-9-chloro-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

4-[(4aR,5S,10bR)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-3-methylbenzoic acid
CID 71745117
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
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-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 154072320
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92878413
3-[(5R,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143070065
4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 71761108
4-(8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 43912308
(3aS,4R,9bS)-8-chloro-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 10541164
(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46881764
(4aS,5R,10bS)-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 102394845
(4aR,5S,10bR)-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 7449335

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The IUPAC name of 4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (CID 46367352) is 4-[(4aS,10bS)-9-chloro-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,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The canonical SMILES for 4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is O=C(O)c1ccc(C2Nc3ccc(Cl)cc3[C@H]3OCCC[C@@H]23)cc1.
What is the InChIKey of 4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The InChIKey is MITVFTQPBNIBOQ-HRWMIKOJSA-N. The full InChI is InChI=1S/C19H18ClNO3/c20-13-7-8-16-15(10-13)18-14(2-1-9-24-18)17(21-16)11-3-5-12(6-4-11)19(22)23/h3-8,10,14,17-18,21H,1-2,9H2,(H,22,23)/t14-,17?,18-/m0/s1.
What are the key properties of 4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid has a molecular weight of 343.81 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is sourced from PubChem (CID 46367352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).