2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid

C22H22FN3O4 — CID 90117231

IUPAC2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
SMILESNC(CC=O)(C(=O)O)C1c2ccc(F)cc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C22H22FN3O4/c23-14-6-7-16-18(11-14)26(20(28)13-3-2-9-25-12-13)17-5-1-4-15(17)19(16)22(24,8-10-27)21(29)30/h2-3,6-7,9-12,15,17,19H,1,4-5,8,24H2,(H,29,30)
InChIKeyXRTBYKNBGCJBHD-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.50
Rot. Bonds5

About 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid

2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid (PubChem CID 90117231) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
PubChem CID90117231
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
SMILESNC(CC=O)(C(=O)O)C1c2ccc(F)cc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C22H22FN3O4/c23-14-6-7-16-18(11-14)26(20(28)13-3-2-9-25-12-13)17-5-1-4-15(17)19(16)22(24,8-10-27)21(29)30/h2-3,6-7,9-12,15,17,19H,1,4-5,8,24H2,(H,29,30)
InChIKeyXRTBYKNBGCJBHD-UHFFFAOYSA-N
XLogP2.50
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
The IUPAC name of 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid (CID 90117231) is 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid is NC(CC=O)(C(=O)O)C1c2ccc(F)cc2N(C(=O)c2cccnc2)C2CCCC21.
What is the InChIKey of 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
The InChIKey is XRTBYKNBGCJBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-14-6-7-16-18(11-14)26(20(28)13-3-2-9-25-12-13)17-5-1-4-15(17)19(16)22(24,8-10-27)21(29)30/h2-3,6-7,9-12,15,17,19H,1,4-5,8,24H2,(H,29,30).
What are the key properties of 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid?
2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid has a molecular weight of 411.43 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid is sourced from PubChem (CID 90117231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).