(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

C29H29F7N2O5S — CID 134442582

IUPAC(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
SMILESC[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CCC12
InChIInChI=1S/C29H29F7N2O5S/c1-16-15-17(25(40)41)7-8-19(16)24(39)38-14-13-26(44(42,43)18-5-3-2-4-6-18)20-9-11-22(37-21(20)10-12-23(26)38)27(30,28(31,32)33)29(34,35)36/h2-6,9,11,16-17,19,23H,7-8,10,12-15H2,1H3,(H,40,41)/t16-,17+,19+,23?,26?/m0/s1
InChIKeySKMPHPWGJSCYBA-WBERWSKZSA-N
MW650.61 g/mol
LogP5.72
Rot. Bonds5

About (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

(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 (PubChem CID 134442582) has the molecular formula C29H29F7N2O5S and a molecular weight of 650.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134442582
Molecular FormulaC29H29F7N2O5S
Molecular Weight650.61 g/mol
Exact Mass650.17
IUPAC Name(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
SMILESC[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CCC12
InChIInChI=1S/C29H29F7N2O5S/c1-16-15-17(25(40)41)7-8-19(16)24(39)38-14-13-26(44(42,43)18-5-3-2-4-6-18)20-9-11-22(37-21(20)10-12-23(26)38)27(30,28(31,32)33)29(34,35)36/h2-6,9,11,16-17,19,23H,7-8,10,12-15H2,1H3,(H,40,41)/t16-,17+,19+,23?,26?/m0/s1
InChIKeySKMPHPWGJSCYBA-WBERWSKZSA-N
XLogP5.72
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
trans-(3R,4R)-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]-3-methylcyclohexane-1-carboxylic acid
CID 122669236
(1S,3S,4S)-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]-3-methylcyclohexane-1-carboxylic acid
CID 122678852
(1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 147212990
methyl (1R,3S,4R)-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]-3-methylcyclohexane-1-carboxylate
CID 142327852
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
4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678674
[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,2S)-4-hydroxy-2-methylcyclohexyl]methanone
CID 122669087
4-[10b-(benzenesulfonyl)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline-4-carbonyl]cyclohexane-1-carboxylic acid
CID 122678875
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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)nc3CCC12.
What is the InChIKey of (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?
The InChIKey is SKMPHPWGJSCYBA-WBERWSKZSA-N. The full InChI is InChI=1S/C29H29F7N2O5S/c1-16-15-17(25(40)41)7-8-19(16)24(39)38-14-13-26(44(42,43)18-5-3-2-4-6-18)20-9-11-22(37-21(20)10-12-23(26)38)27(30,28(31,32)33)29(34,35)36/h2-6,9,11,16-17,19,23H,7-8,10,12-15H2,1H3,(H,40,41)/t16-,17+,19+,23?,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 650.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134442582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).