[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate

C25H30F3NO3 — CID 70804006

IUPAC[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C25H30F3NO3/c1-2-3-9-22(30)31-15-18-11-12-19-23(16-7-5-4-6-8-16)29-21-13-10-17(25(26,27)28)14-20(21)24(19)32-18/h4-7,10,13-14,16,18-19,23-24,29H,2-3,8-9,11-12,15H2,1H3/t16?,18?,19-,23-,24-/m0/s1
InChIKeyJKOSBELPFXUFHV-NEYGVLTLSA-N
MW449.51 g/mol
LogP6.20
Rot. Bonds6

About [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate

[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (PubChem CID 70804006) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
PubChem CID70804006
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C25H30F3NO3/c1-2-3-9-22(30)31-15-18-11-12-19-23(16-7-5-4-6-8-16)29-21-13-10-17(25(26,27)28)14-20(21)24(19)32-18/h4-7,10,13-14,16,18-19,23-24,29H,2-3,8-9,11-12,15H2,1H3/t16?,18?,19-,23-,24-/m0/s1
InChIKeyJKOSBELPFXUFHV-NEYGVLTLSA-N
XLogP6.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate 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 [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
The IUPAC name of [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (CID 70804006) is [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.
What is the SMILES notation for [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
The canonical SMILES for [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is CCCCC(=O)OCC1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2C1C=CC=CC1.
What is the InChIKey of [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
The InChIKey is JKOSBELPFXUFHV-NEYGVLTLSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-2-3-9-22(30)31-15-18-11-12-19-23(16-7-5-4-6-8-16)29-21-13-10-17(25(26,27)28)14-20(21)24(19)32-18/h4-7,10,13-14,16,18-19,23-24,29H,2-3,8-9,11-12,15H2,1H3/t16?,18?,19-,23-,24-/m0/s1.
What are the key properties of [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate has a molecular weight of 449.51 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is sourced from PubChem (CID 70804006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).