(3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide

C34H41F3N4 — CID 135026545

About (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide

(3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide (PubChem CID 135026545) has the molecular formula C34H41F3N4 and a molecular weight of 562.72 g/mol. Its IUPAC name is (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide
• PubChem CID: 135026545
• Molecular Formula: C34H41F3N4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide
• SMILES: CCCCCCC[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2[C@H]1CCN2/C(=N/Cc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C34H41F3N4/c1-2-3-4-5-12-17-30-28-20-21-41(32(28)29-22-27(34(35,36)37)18-19-31(29)40-30)33(38-23-25-13-8-6-9-14-25)39-24-26-15-10-7-11-16-26/h6-11,13-16,18-19,22,28,30,32,40H,2-5,12,17,20-21,23-24H2,1H3,(H,38,39)/t28-,30+,32-/m0/s1
• InChIKey: FIJQQWFGUASUPU-GOVYPMRZSA-N
• XLogP: 8.57
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide?

The IUPAC name of (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide (CID 135026545) is (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide.

What is the SMILES notation for (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide?

The canonical SMILES for (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide is CCCCCCC[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2[C@H]1CCN2/C(=N/Cc1ccccc1)NCc1ccccc1.

What is the InChIKey of (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide?

The InChIKey is FIJQQWFGUASUPU-GOVYPMRZSA-N. The full InChI is InChI=1S/C34H41F3N4/c1-2-3-4-5-12-17-30-28-20-21-41(32(28)29-22-27(34(35,36)37)18-19-31(29)40-30)33(38-23-25-13-8-6-9-14-25)39-24-26-15-10-7-11-16-26/h6-11,13-16,18-19,22,28,30,32,40H,2-5,12,17,20-21,23-24H2,1H3,(H,38,39)/t28-,30+,32-/m0/s1.

What are the key properties of (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide?

(3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide has a molecular weight of 562.72 g/mol, XLogP of 8.57, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bS)-N,N'-dibenzyl-4-heptyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboximidamide is sourced from PubChem (CID 135026545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).