(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H19N3O2 — CID 122063260

IUPAC(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cccc2c(N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)ncnc12
InChIInChI=1S/C17H19N3O2/c1-11-4-2-6-13-14(11)18-10-19-15(13)20-8-12-5-3-7-17(12,9-20)16(21)22/h2,4,6,10,12H,3,5,7-9H2,1H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyMLWKBILVDJGJDA-YVEFUNNKSA-N
MW297.36 g/mol
LogP2.63
Rot. Bonds2

About (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063260) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063260
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cccc2c(N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)ncnc12
InChIInChI=1S/C17H19N3O2/c1-11-4-2-6-13-14(11)18-10-19-15(13)20-8-12-5-3-7-17(12,9-20)16(21)22/h2,4,6,10,12H,3,5,7-9H2,1H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyMLWKBILVDJGJDA-YVEFUNNKSA-N
XLogP2.63
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063260) is (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cccc2c(N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)ncnc12.
What is the InChIKey of (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is MLWKBILVDJGJDA-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11-4-2-6-13-14(11)18-10-19-15(13)20-8-12-5-3-7-17(12,9-20)16(21)22/h2,4,6,10,12H,3,5,7-9H2,1H3,(H,21,22)/t12-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(8-methylquinazolin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).