4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C33H36F7N2O5PS — CID 145183982

About 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 145183982) has the molecular formula C33H36F7N2O5PS and a molecular weight of 736.69 g/mol. Its IUPAC name is 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 145183982
• Molecular Formula: C33H36F7N2O5PS
• Molecular Weight: 736.69 g/mol
• Exact Mass: 736.20
• IUPAC Name: 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CCCN1CC2N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC2(S(=O)(=O)c2ccc(P)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
• InChI: InChI=1S/C33H36F7N2O5PS/c1-2-16-41-19-25-30(49(46,47)22-6-4-21(48)5-7-22,23-8-3-20(18-24(23)41)31(34,32(35,36)37)33(38,39)40)15-17-42(25)26(43)28-9-12-29(13-10-28,14-11-28)27(44)45/h3-8,18,25H,2,9-17,19,48H2,1H3,(H,44,45)
• InChIKey: WLGJYDSEZCGYKV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.69
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 145183982) is 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is CCCN1CC2N(C(=O)C34CCC(C(=O)O)(CC3)CC4)CCC2(S(=O)(=O)c2ccc(P)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21.

What is the InChIKey of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is WLGJYDSEZCGYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F7N2O5PS/c1-2-16-41-19-25-30(49(46,47)22-6-4-21(48)5-7-22,23-8-3-20(18-24(23)41)31(34,32(35,36)37)33(38,39)40)15-17-42(25)26(43)28-9-12-29(13-10-28,14-11-28)27(44)45/h3-8,18,25H,2,9-17,19,48H2,1H3,(H,44,45).

What are the key properties of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 736.69 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-phosphanylphenyl)sulfonyl-5-propyl-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 145183982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).