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

C30H37F3N4 — CID 58928649

IUPAC(4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-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(CCC3CNCCN3Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C30H37F3N4/c1-20-26-19-36(13-10-24-17-34-11-14-37(24)18-21-5-3-2-4-6-21)12-9-22(26)15-28-29(20)25-16-23(30(31,32)33)7-8-27(25)35-28/h2-8,16,20,22,24,26,34-35H,9-15,17-19H2,1H3/t20-,22-,24?,26-/m1/s1
InChIKeyJSHVZEHMCIYCAQ-RPVYFTBGSA-N
MW510.65 g/mol
LogP5.65
Rot. Bonds5

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

(4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (PubChem CID 58928649) has the molecular formula C30H37F3N4 and a molecular weight of 510.65 g/mol. Its IUPAC name is (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name(4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole
PubChem CID58928649
Molecular FormulaC30H37F3N4
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC Name(4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-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(CCC3CNCCN3Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C30H37F3N4/c1-20-26-19-36(13-10-24-17-34-11-14-37(24)18-21-5-3-2-4-6-21)12-9-22(26)15-28-29(20)25-16-23(30(31,32)33)7-8-27(25)35-28/h2-8,16,20,22,24,26,34-35H,9-15,17-19H2,1H3/t20-,22-,24?,26-/m1/s1
InChIKeyJSHVZEHMCIYCAQ-RPVYFTBGSA-N
XLogP5.65
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The IUPAC name of (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole (CID 58928649) is (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole.
What is the SMILES notation for (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The canonical SMILES for (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-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(CCC3CNCCN3Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
The InChIKey is JSHVZEHMCIYCAQ-RPVYFTBGSA-N. The full InChI is InChI=1S/C30H37F3N4/c1-20-26-19-36(13-10-24-17-34-11-14-37(24)18-21-5-3-2-4-6-21)12-9-22(26)15-28-29(20)25-16-23(30(31,32)33)7-8-27(25)35-28/h2-8,16,20,22,24,26,34-35H,9-15,17-19H2,1H3/t20-,22-,24?,26-/m1/s1.
What are the key properties of (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole?
(4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole has a molecular weight of 510.65 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11R,11aS)-2-[2-(1-benzylpiperazin-2-yl)ethyl]-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 58928649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).