4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid

C21H23NO3 — CID 127024701

IUPAC4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESCc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H23NO3/c1-12-10-17-18(11-13(12)2)22-19(16-4-3-9-25-20(16)17)14-5-7-15(8-6-14)21(23)24/h5-8,10-11,16,19-20,22H,3-4,9H2,1-2H3,(H,23,24)/t16-,19+,20-/m0/s1
InChIKeyKYQFDRSFNXFVOX-DBVUQKKJSA-N
MW337.42 g/mol
LogP4.64
Rot. Bonds2

About 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid

4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (PubChem CID 127024701) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
PubChem CID127024701
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
SMILESCc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIInChI=1S/C21H23NO3/c1-12-10-17-18(11-13(12)2)22-19(16-4-3-9-25-20(16)17)14-5-7-15(8-6-14)21(23)24/h5-8,10-11,16,19-20,22H,3-4,9H2,1-2H3,(H,23,24)/t16-,19+,20-/m0/s1
InChIKeyKYQFDRSFNXFVOX-DBVUQKKJSA-N
XLogP4.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The IUPAC name of 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid (CID 127024701) is 4-[(4aS,5S,10bS)-8,9-dimethyl-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,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The canonical SMILES for 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is Cc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2.
What is the InChIKey of 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
The InChIKey is KYQFDRSFNXFVOX-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H23NO3/c1-12-10-17-18(11-13(12)2)22-19(16-4-3-9-25-20(16)17)14-5-7-15(8-6-14)21(23)24/h5-8,10-11,16,19-20,22H,3-4,9H2,1-2H3,(H,23,24)/t16-,19+,20-/m0/s1.
What are the key properties of 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid?
4-[(4aS,5S,10bS)-8,9-dimethyl-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 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,5S,10bS)-8,9-dimethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid is sourced from PubChem (CID 127024701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).