2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid

C23H22F2N2O4 — CID 90117180

IUPAC2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid
SMILESNC(CC(=O)C(=O)c1ccc(F)cc1F)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C23H22F2N2O4/c24-12-8-9-13(16(25)10-12)21(29)19(28)11-23(26,22(30)31)20-14-4-1-2-6-17(14)27-18-7-3-5-15(18)20/h1-2,4,6,8-10,15,18,20,27H,3,5,7,11,26H2,(H,30,31)/t15-,18+,20?,23?/m0/s1
InChIKeyXJVZZBGWTOPHMB-MWXZOQLHSA-N
MW428.44 g/mol
LogP3.27
Rot. Bonds6

About 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid

2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid (PubChem CID 90117180) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid
PubChem CID90117180
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid
SMILESNC(CC(=O)C(=O)c1ccc(F)cc1F)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C23H22F2N2O4/c24-12-8-9-13(16(25)10-12)21(29)19(28)11-23(26,22(30)31)20-14-4-1-2-6-17(14)27-18-7-3-5-15(18)20/h1-2,4,6,8-10,15,18,20,27H,3,5,7,11,26H2,(H,30,31)/t15-,18+,20?,23?/m0/s1
InChIKeyXJVZZBGWTOPHMB-MWXZOQLHSA-N
XLogP3.27
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid with MolForge

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Related Compounds

2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 90117234
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic acid
CID 90117348
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(3-methoxyphenyl)-4,5-dioxopentanoic acid
CID 90116872
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-5-(3,5-difluorophenyl)-2-(ethylamino)-4,5-dioxopentanoic acid
CID 71140399
2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid
CID 71140396
1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 84694667
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009
3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid
CID 90117266
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
(2,4-difluorophenyl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 79539007
(4aS,9R,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroacridine
CID 129413587
2,4-difluorobenzamide;dihydrochloride
CID 22032026

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid?
The IUPAC name of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid (CID 90117180) is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid.
What is the SMILES notation for 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid?
The canonical SMILES for 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid is NC(CC(=O)C(=O)c1ccc(F)cc1F)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12.
What is the InChIKey of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid?
The InChIKey is XJVZZBGWTOPHMB-MWXZOQLHSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c24-12-8-9-13(16(25)10-12)21(29)19(28)11-23(26,22(30)31)20-14-4-1-2-6-17(14)27-18-7-3-5-15(18)20/h1-2,4,6,8-10,15,18,20,27H,3,5,7,11,26H2,(H,30,31)/t15-,18+,20?,23?/m0/s1.
What are the key properties of 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid?
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid is sourced from PubChem (CID 90117180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).