(4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

C24H32F3N3 — CID 57395050

IUPAC(4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)C[C@@H]21
InChIInChI=1S/C24H32F3N3/c1-16-20-15-30(12-11-29-8-3-2-4-9-29)10-7-17(20)13-22-23(16)19-14-18(24(25,26)27)5-6-21(19)28-22/h5-6,14,16-17,20,28H,2-4,7-13,15H2,1H3/t16-,17-,20-/m1/s1
InChIKeyMPXJADGXPKIMSX-MBOZVWFJSA-N
MW419.54 g/mol
LogP5.27
Rot. Bonds3

About (4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole

(4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 57395050) has the molecular formula C24H32F3N3 and a molecular weight of 419.54 g/mol. Its IUPAC name is (4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID57395050
Molecular FormulaC24H32F3N3
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name(4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-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(CCN3CCCCC3)C[C@@H]21
InChIInChI=1S/C24H32F3N3/c1-16-20-15-30(12-11-29-8-3-2-4-9-29)10-7-17(20)13-22-23(16)19-14-18(24(25,26)27)5-6-21(19)28-22/h5-6,14,16-17,20,28H,2-4,7-13,15H2,1H3/t16-,17-,20-/m1/s1
InChIKeyMPXJADGXPKIMSX-MBOZVWFJSA-N
XLogP5.27
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 57395050) is (4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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(CCN3CCCCC3)C[C@@H]21.
What is the InChIKey of (4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is MPXJADGXPKIMSX-MBOZVWFJSA-N. The full InChI is InChI=1S/C24H32F3N3/c1-16-20-15-30(12-11-29-8-3-2-4-9-29)10-7-17(20)13-22-23(16)19-14-18(24(25,26)27)5-6-21(19)28-22/h5-6,14,16-17,20,28H,2-4,7-13,15H2,1H3/t16-,17-,20-/m1/s1.
What are the key properties of (4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
(4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 419.54 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11R,11aS)-11-methyl-2-(2-piperidin-1-ylethyl)-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 57395050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).