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

C20H21NO4 — CID 26367250

IUPAC4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C20H21NO4/c1-24-14-8-9-17-16(11-14)19-15(3-2-10-25-19)18(21-17)12-4-6-13(7-5-12)20(22)23/h4-9,11,15,18-19,21H,2-3,10H2,1H3,(H,22,23)/t15-,18-,19-/m0/s1
InChIKeyOCCRAOGGTJCSKO-SNRMKQJTSA-N
MW339.39 g/mol
LogP4.03
Rot. Bonds3

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

4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (PubChem CID 26367250) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[(4aS,5R,10bS)-9-methoxy-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-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
PubChem CID26367250
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C20H21NO4/c1-24-14-8-9-17-16(11-14)19-15(3-2-10-25-19)18(21-17)12-4-6-13(7-5-12)20(22)23/h4-9,11,15,18-19,21H,2-3,10H2,1H3,(H,22,23)/t15-,18-,19-/m0/s1
InChIKeyOCCRAOGGTJCSKO-SNRMKQJTSA-N
XLogP4.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5R,10bS)-9-methoxy-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-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (CID 26367250) is 4-[(4aS,5R,10bS)-9-methoxy-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-methoxy-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-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is COc1ccc2c(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-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The InChIKey is OCCRAOGGTJCSKO-SNRMKQJTSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-14-8-9-17-16(11-14)19-15(3-2-10-25-19)18(21-17)12-4-6-13(7-5-12)20(22)23/h4-9,11,15,18-19,21H,2-3,10H2,1H3,(H,22,23)/t15-,18-,19-/m0/s1.
What are the key properties of 4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,5R,10bS)-9-methoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is sourced from PubChem (CID 26367250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).