(4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

C31H42F3N3O — CID 90706592

IUPAC(4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C=CCN4CCCC4)CCOCC3)C[C@@H]21
InChIInChI=1S/C31H42F3N3O/c1-22-26-21-37(16-9-30(10-17-38-18-11-30)8-4-14-36-12-2-3-13-36)15-7-23(26)19-28-29(22)25-20-24(31(32,33)34)5-6-27(25)35-28/h4-6,8,20,22-23,26,35H,2-3,7,9-19,21H2,1H3/t22-,23-,26-/m1/s1
InChIKeyALEACYBDGXIZRE-JQYIIUTOSA-N
MW529.69 g/mol
LogP6.62
Rot. Bonds6

About (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

(4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 90706592) has the molecular formula C31H42F3N3O and a molecular weight of 529.69 g/mol. Its IUPAC name is (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name(4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID90706592
Molecular FormulaC31H42F3N3O
Molecular Weight529.69 g/mol
Exact Mass529.33
IUPAC Name(4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C=CCN4CCCC4)CCOCC3)C[C@@H]21
InChIInChI=1S/C31H42F3N3O/c1-22-26-21-37(16-9-30(10-17-38-18-11-30)8-4-14-36-12-2-3-13-36)15-7-23(26)19-28-29(22)25-20-24(31(32,33)34)5-6-27(25)35-28/h4-6,8,20,22-23,26,35H,2-3,7,9-19,21H2,1H3/t22-,23-,26-/m1/s1
InChIKeyALEACYBDGXIZRE-JQYIIUTOSA-N
XLogP6.62
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 90706592) is (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C=CCN4CCCC4)CCOCC3)C[C@@H]21.
What is the InChIKey of (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is ALEACYBDGXIZRE-JQYIIUTOSA-N. The full InChI is InChI=1S/C31H42F3N3O/c1-22-26-21-37(16-9-30(10-17-38-18-11-30)8-4-14-36-12-2-3-13-36)15-7-23(26)19-28-29(22)25-20-24(31(32,33)34)5-6-27(25)35-28/h4-6,8,20,22-23,26,35H,2-3,7,9-19,21H2,1H3/t22-,23-,26-/m1/s1.
What are the key properties of (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
(4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 529.69 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11R,11aS)-11-methyl-2-[2-[4-(3-pyrrolidin-1-ylprop-1-enyl)oxan-4-yl]ethyl]-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 90706592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).