2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid

C22H22FN3O4 — CID 90117232

IUPAC2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid
SMILESNC(CC(=O)C(=O)c1ccc(F)nc1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C22H22FN3O4/c23-18-9-8-12(11-25-18)20(28)17(27)10-22(24,21(29)30)19-13-4-1-2-6-15(13)26-16-7-3-5-14(16)19/h1-2,4,6,8-9,11,14,16,19,26H,3,5,7,10,24H2,(H,29,30)/t14-,16+,19?,22?/m0/s1
InChIKeyYTFIQSBYHMXULT-SNVCGVOLSA-N
MW411.43 g/mol
LogP2.52
Rot. Bonds6

About 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid

2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid (PubChem CID 90117232) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid
PubChem CID90117232
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid
SMILESNC(CC(=O)C(=O)c1ccc(F)nc1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C22H22FN3O4/c23-18-9-8-12(11-25-18)20(28)17(27)10-22(24,21(29)30)19-13-4-1-2-6-15(13)26-16-7-3-5-14(16)19/h1-2,4,6,8-9,11,14,16,19,26H,3,5,7,10,24H2,(H,29,30)/t14-,16+,19?,22?/m0/s1
InChIKeyYTFIQSBYHMXULT-SNVCGVOLSA-N
XLogP2.52
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid (CID 90117232) is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-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-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid is NC(CC(=O)C(=O)c1ccc(F)nc1)(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-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid?
The InChIKey is YTFIQSBYHMXULT-SNVCGVOLSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-18-9-8-12(11-25-18)20(28)17(27)10-22(24,21(29)30)19-13-4-1-2-6-15(13)26-16-7-3-5-14(16)19/h1-2,4,6,8-9,11,14,16,19,26H,3,5,7,10,24H2,(H,29,30)/t14-,16+,19?,22?/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-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid?
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid has a molecular weight of 411.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(6-fluoro-3-pyridinyl)-4,5-dioxopentanoic acid is sourced from PubChem (CID 90117232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).