(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H20N2O4 — CID 120683647

IUPAC(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(-c2ccccc2)[nH]c1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H20N2O4/c23-17-15(8-9-16(21-17)13-5-2-1-3-6-13)18(24)22-11-14-7-4-10-20(14,12-22)19(25)26/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,21,23)(H,25,26)/t14-,20+/m0/s1
InChIKeyQMAUOOYIKGMRNB-VBKZILBWSA-N
MW352.39 g/mol
LogP2.37
Rot. Bonds3

About (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683647) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683647
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(-c2ccccc2)[nH]c1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H20N2O4/c23-17-15(8-9-16(21-17)13-5-2-1-3-6-13)18(24)22-11-14-7-4-10-20(14,12-22)19(25)26/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,21,23)(H,25,26)/t14-,20+/m0/s1
InChIKeyQMAUOOYIKGMRNB-VBKZILBWSA-N
XLogP2.37
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682438
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-(2-fluoro-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682841
(3aS,6aR)-2-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682219
(3aS,6aR)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683811
3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-6-phenyl-1H-pyridin-2-one;hydrochloride
CID 119637585
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683220
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 119595143
3-(2-oxa-9-azaspiro[4.5]decane-9-carbonyl)-6-phenyl-1H-pyridin-2-one
CID 72876722

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683647) is (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is QMAUOOYIKGMRNB-VBKZILBWSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-17-15(8-9-16(21-17)13-5-2-1-3-6-13)18(24)22-11-14-7-4-10-20(14,12-22)19(25)26/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,21,23)(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).