4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C30H29F7N2O5S — CID 134442554

IUPAC4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5ccccc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)nc5CCC34)(CC1)CC2
InChIInChI=1S/C30H29F7N2O5S/c31-28(29(32,33)34,30(35,36)37)21-8-6-19-20(38-21)7-9-22-27(19,45(43,44)18-4-2-1-3-5-18)16-17-39(22)23(40)25-10-13-26(14-11-25,15-12-25)24(41)42/h1-6,8,22H,7,9-17H2,(H,41,42)
InChIKeyPSDYNJKEIGVAKQ-UHFFFAOYSA-N
MW662.62 g/mol
LogP6.01
Rot. Bonds5

About 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 134442554) has the molecular formula C30H29F7N2O5S and a molecular weight of 662.62 g/mol. Its IUPAC name is 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID134442554
Molecular FormulaC30H29F7N2O5S
Molecular Weight662.62 g/mol
Exact Mass662.17
IUPAC Name4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5ccccc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)nc5CCC34)(CC1)CC2
InChIInChI=1S/C30H29F7N2O5S/c31-28(29(32,33)34,30(35,36)37)21-8-6-19-20(38-21)7-9-22-27(19,45(43,44)18-4-2-1-3-5-18)16-17-39(22)23(40)25-10-13-26(14-11-25,15-12-25)24(41)42/h1-6,8,22H,7,9-17H2,(H,41,42)
InChIKeyPSDYNJKEIGVAKQ-UHFFFAOYSA-N
XLogP6.01
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

(1R,3S,4R)-4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 134442582
4-[9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122679023
4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122678707
4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
CID 142327888
1-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]-2-(2-hydroxy-2-methylpropyl)pyrazolidin-3-one
CID 134442408
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
4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 122678615
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone
CID 122680732
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122678851
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678519
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
CID 122678879
4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 162597495

Frequently Asked Questions

What is the IUPAC name of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 134442554) is 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5ccccc5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)nc5CCC34)(CC1)CC2.
What is the InChIKey of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is PSDYNJKEIGVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F7N2O5S/c31-28(29(32,33)34,30(35,36)37)21-8-6-19-20(38-21)7-9-22-27(19,45(43,44)18-4-2-1-3-5-18)16-17-39(22)23(40)25-10-13-26(14-11-25,15-12-25)24(41)42/h1-6,8,22H,7,9-17H2,(H,41,42).
What are the key properties of 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 662.62 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 134442554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).