methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C20H22N2O4 — CID 99718425

IUPACmethyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@H]1CN(C(=O)c1c[nH]c3c(C)cccc3c1=O)C2
InChIInChI=1S/C20H22N2O4/c1-12-5-3-7-14-16(12)21-9-15(17(14)23)18(24)22-10-13-6-4-8-20(13,11-22)19(25)26-2/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H,21,23)/t13-,20+/m1/s1
InChIKeyUAZSPGGPSREPHV-XCLFUZPHSA-N
MW354.41 g/mol
LogP2.25
Rot. Bonds2

About methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 99718425) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID99718425
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@@H]1CN(C(=O)c1c[nH]c3c(C)cccc3c1=O)C2
InChIInChI=1S/C20H22N2O4/c1-12-5-3-7-14-16(12)21-9-15(17(14)23)18(24)22-10-13-6-4-8-20(13,11-22)19(25)26-2/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H,21,23)/t13-,20+/m1/s1
InChIKeyUAZSPGGPSREPHV-XCLFUZPHSA-N
XLogP2.25
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 99718425) is methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)[C@]12CCC[C@@H]1CN(C(=O)c1c[nH]c3c(C)cccc3c1=O)C2.
What is the InChIKey of methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is UAZSPGGPSREPHV-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-5-3-7-14-16(12)21-9-15(17(14)23)18(24)22-10-13-6-4-8-20(13,11-22)19(25)26-2/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H,21,23)/t13-,20+/m1/s1.
What are the key properties of methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 99718425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).