(3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H21N3O4 — CID 122095092

IUPAC(3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C1CCCc2nc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)ccc21
InChIInChI=1S/C18H21N3O4/c22-14-5-1-4-13-12(14)6-7-15(19-13)20-17(25)21-9-11-3-2-8-18(11,10-21)16(23)24/h6-7,11H,1-5,8-10H2,(H,23,24)(H,19,20,25)/t11-,18+/m0/s1
InChIKeyISYKDXOOZGZFMK-BBATYDOGSA-N
MW343.38 g/mol
LogP2.32
Rot. Bonds2

About (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122095092) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122095092
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C1CCCc2nc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)ccc21
InChIInChI=1S/C18H21N3O4/c22-14-5-1-4-13-12(14)6-7-15(19-13)20-17(25)21-9-11-3-2-8-18(11,10-21)16(23)24/h6-7,11H,1-5,8-10H2,(H,23,24)(H,19,20,25)/t11-,18+/m0/s1
InChIKeyISYKDXOOZGZFMK-BBATYDOGSA-N
XLogP2.32
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

3-methyl-1-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095095
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089433
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423
(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091793
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122095092) is (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C1CCCc2nc(NC(=O)N3C[C@@H]4CCC[C@@]4(C(=O)O)C3)ccc21.
What is the InChIKey of (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ISYKDXOOZGZFMK-BBATYDOGSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-14-5-1-4-13-12(14)6-7-15(19-13)20-17(25)21-9-11-3-2-8-18(11,10-21)16(23)24/h6-7,11H,1-5,8-10H2,(H,23,24)(H,19,20,25)/t11-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(5-oxo-7,8-dihydro-6H-quinolin-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122095092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).