(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H20N4O3 — CID 120682086

IUPAC(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H20N4O3/c1-12-7-14(22-11-19-10-20-22)4-5-15(12)16(23)21-8-13-3-2-6-18(13,9-21)17(24)25/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3,(H,24,25)/t13-,18+/m0/s1
InChIKeyIQWAQYTYZLXJPC-SCLBCKFNSA-N
MW340.38 g/mol
LogP1.90
Rot. Bonds3

About (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682086) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682086
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H20N4O3/c1-12-7-14(22-11-19-10-20-22)4-5-15(12)16(23)21-8-13-3-2-6-18(13,9-21)17(24)25/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3,(H,24,25)/t13-,18+/m0/s1
InChIKeyIQWAQYTYZLXJPC-SCLBCKFNSA-N
XLogP1.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002730
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119542475
(3aS,6aR)-2-[1-(4-methylphenyl)triazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683939
[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682086) is (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cc(-n2cncn2)ccc1C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is IQWAQYTYZLXJPC-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-7-14(22-11-19-10-20-22)4-5-15(12)16(23)21-8-13-3-2-6-18(13,9-21)17(24)25/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3,(H,24,25)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).