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

C18H19N3O2 — CID 122063245

IUPAC(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1cncc(-c3ccccc3)n1)C2
InChIInChI=1S/C18H19N3O2/c22-17(23)18-8-4-7-14(18)11-21(12-18)16-10-19-9-15(20-16)13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,22,23)/t14-,18+/m0/s1
InChIKeyJVHQOTMLBJXWPT-KBXCAEBGSA-N
MW309.37 g/mol
LogP2.83
Rot. Bonds3

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

(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063245) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063245
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1cncc(-c3ccccc3)n1)C2
InChIInChI=1S/C18H19N3O2/c22-17(23)18-8-4-7-14(18)11-21(12-18)16-10-19-9-15(20-16)13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,22,23)/t14-,18+/m0/s1
InChIKeyJVHQOTMLBJXWPT-KBXCAEBGSA-N
XLogP2.83
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063296
(3aS,6aR)-2-(2-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063361
(3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063399
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
(2R)-1-(6-phenylpyrazin-2-yl)pyrrolidine-2-carboxylic acid
CID 122051768
(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063064
(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-[6-(3-fluorophenyl)-4-methylpyridazin-3-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063274
(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063342
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063260
(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063358

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063245) is (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(c1cncc(-c3ccccc3)n1)C2.
What is the InChIKey of (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JVHQOTMLBJXWPT-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17(23)18-8-4-7-14(18)11-21(12-18)16-10-19-9-15(20-16)13-5-2-1-3-6-13/h1-3,5-6,9-10,14H,4,7-8,11-12H2,(H,22,23)/t14-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).