4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid

C30H34F4N2O3 — CID 122676595

About 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid

4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122676595) has the molecular formula C30H34F4N2O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 122676595
• Molecular Formula: C30H34F4N2O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CN1CC2N(C(=O)C3CCC(C(=O)O)CC3)CCC2(Cc2ccccc2)c2ccc(C(C)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C30H34F4N2O3/c1-28(31,30(32,33)34)22-12-13-23-24(16-22)35(2)18-25-29(23,17-19-6-4-3-5-7-19)14-15-36(25)26(37)20-8-10-21(11-9-20)27(38)39/h3-7,12-13,16,20-21,25H,8-11,14-15,17-18H2,1-2H3,(H,38,39)
• InChIKey: ZSZPHDKKIPXYBY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid (CID 122676595) is 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is CN1CC2N(C(=O)C3CCC(C(=O)O)CC3)CCC2(Cc2ccccc2)c2ccc(C(C)(F)C(F)(F)F)cc21.

What is the InChIKey of 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is ZSZPHDKKIPXYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N2O3/c1-28(31,30(32,33)34)22-12-13-23-24(16-22)35(2)18-25-29(23,17-19-6-4-3-5-7-19)14-15-36(25)26(37)20-8-10-21(11-9-20)27(38)39/h3-7,12-13,16,20-21,25H,8-11,14-15,17-18H2,1-2H3,(H,38,39).

What are the key properties of 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid?

4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 546.61 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-benzyl-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).