4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid

C22H23NO4 — CID 154072320

IUPAC4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2Nc3ccc(OC4CC4)cc3[C@@H]3OCCC[C@H]23)cc1
InChIInChI=1S/C22H23NO4/c24-22(25)14-5-3-13(4-6-14)20-17-2-1-11-26-21(17)18-12-16(27-15-7-8-15)9-10-19(18)23-20/h3-6,9-10,12,15,17,20-21,23H,1-2,7-8,11H2,(H,24,25)/t17-,20-,21-/m1/s1
InChIKeyKJMDCNMIXKJMDF-DUXKGJEZSA-N
MW365.43 g/mol
LogP4.56
Rot. Bonds4

About 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid

4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (PubChem CID 154072320) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
PubChem CID154072320
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2Nc3ccc(OC4CC4)cc3[C@@H]3OCCC[C@H]23)cc1
InChIInChI=1S/C22H23NO4/c24-22(25)14-5-3-13(4-6-14)20-17-2-1-11-26-21(17)18-12-16(27-15-7-8-15)9-10-19(18)23-20/h3-6,9-10,12,15,17,20-21,23H,1-2,7-8,11H2,(H,24,25)/t17-,20-,21-/m1/s1
InChIKeyKJMDCNMIXKJMDF-DUXKGJEZSA-N
XLogP4.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.56
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-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The IUPAC name of 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) is 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The canonical SMILES for 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is O=C(O)c1ccc([C@H]2Nc3ccc(OC4CC4)cc3[C@@H]3OCCC[C@H]23)cc1.
What is the InChIKey of 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The InChIKey is KJMDCNMIXKJMDF-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H23NO4/c24-22(25)14-5-3-13(4-6-14)20-17-2-1-11-26-21(17)18-12-16(27-15-7-8-15)9-10-19(18)23-20/h3-6,9-10,12,15,17,20-21,23H,1-2,7-8,11H2,(H,24,25)/t17-,20-,21-/m1/s1.
What are the key properties of 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,5S,10bR)-9-cyclopropyloxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is sourced from PubChem (CID 154072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).