(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H18N2O4S — CID 120679416

IUPAC(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1ccc3ncccc3c1)C2
InChIInChI=1S/C17H18N2O4S/c20-16(21)17-7-1-4-13(17)10-19(11-17)24(22,23)14-5-6-15-12(9-14)3-2-8-18-15/h2-3,5-6,8-9,13H,1,4,7,10-11H2,(H,20,21)/t13-,17+/m0/s1
InChIKeyCTYRMJMHAIYCKC-SUMWQHHRSA-N
MW346.41 g/mol
LogP2.11
Rot. Bonds3

About (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679416) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679416
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1ccc3ncccc3c1)C2
InChIInChI=1S/C17H18N2O4S/c20-16(21)17-7-1-4-13(17)10-19(11-17)24(22,23)14-5-6-15-12(9-14)3-2-8-18-15/h2-3,5-6,8-9,13H,1,4,7,10-11H2,(H,20,21)/t13-,17+/m0/s1
InChIKeyCTYRMJMHAIYCKC-SUMWQHHRSA-N
XLogP2.11
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
6-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]quinoline
CID 167907378
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679300
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070842
(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-(4-methyl-3-propan-2-yloxycarbonylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070917
(3aS,6aR)-2-(3-chloro-4-methoxycarbonylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679435
(3aR,7aR)-2-naphthalen-2-ylsulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811623
(3aS,6aR)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070674
(3aS,6aR)-2-[(2-phenyl-1,3-thiazol-4-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070625
(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679594

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679416) is (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1ccc3ncccc3c1)C2.
What is the InChIKey of (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CTYRMJMHAIYCKC-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-16(21)17-7-1-4-13(17)10-19(11-17)24(22,23)14-5-6-15-12(9-14)3-2-8-18-15/h2-3,5-6,8-9,13H,1,4,7,10-11H2,(H,20,21)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).