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

C24H23F3N2O5 — CID 90117234

IUPAC2-[(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
SMILESNC(CC(=O)C(=O)c1ccccc1OC(F)(F)F)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C24H23F3N2O5/c25-24(26,27)34-19-11-4-2-7-15(19)21(31)18(30)12-23(28,22(32)33)20-13-6-1-3-9-16(13)29-17-10-5-8-14(17)20/h1-4,6-7,9,11,14,17,20,29H,5,8,10,12,28H2,(H,32,33)/t14-,17+,20?,23?/m0/s1
InChIKeyNUZKAPQTOSVIMJ-UQZCCMAUSA-N
MW476.45 g/mol
LogP3.89
Rot. Bonds7

About 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

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 (PubChem CID 90117234) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID90117234
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name2-[(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
SMILESNC(CC(=O)C(=O)c1ccccc1OC(F)(F)F)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C24H23F3N2O5/c25-24(26,27)34-19-11-4-2-7-15(19)21(31)18(30)12-23(28,22(32)33)20-13-6-1-3-9-16(13)29-17-10-5-8-14(17)20/h1-4,6-7,9,11,14,17,20,29H,5,8,10,12,28H2,(H,32,33)/t14-,17+,20?,23?/m0/s1
InChIKeyNUZKAPQTOSVIMJ-UQZCCMAUSA-N
XLogP3.89
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-4,5-dioxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-4,5-dioxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(CC(=O)C(=O)c1ccccc1OC(F)(F)F)(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-4,5-dioxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The InChIKey is NUZKAPQTOSVIMJ-UQZCCMAUSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c25-24(26,27)34-19-11-4-2-7-15(19)21(31)18(30)12-23(28,22(32)33)20-13-6-1-3-9-16(13)29-17-10-5-8-14(17)20/h1-4,6-7,9,11,14,17,20,29H,5,8,10,12,28H2,(H,32,33)/t14-,17+,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-4,5-dioxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid?
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 has a molecular weight of 476.45 g/mol, XLogP of 3.89, 7 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-4,5-dioxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 90117234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).