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

C25H26F2N2O4 — CID 71140399

IUPAC2-[(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
SMILESCCNC(CC(=O)C(=O)c1cc(F)cc(F)c1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C25H26F2N2O4/c1-2-28-25(24(32)33,13-21(30)23(31)14-10-15(26)12-16(27)11-14)22-17-6-3-4-8-19(17)29-20-9-5-7-18(20)22/h3-4,6,8,10-12,18,20,22,28-29H,2,5,7,9,13H2,1H3,(H,32,33)/t18-,20+,22?,25?/m0/s1
InChIKeyWGIMANXSAUIRMX-YXXFSUHQSA-N
MW456.49 g/mol
LogP3.92
Rot. Bonds8

About 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

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 (PubChem CID 71140399) has the molecular formula C25H26F2N2O4 and a molecular weight of 456.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71140399
Molecular FormulaC25H26F2N2O4
Molecular Weight456.49 g/mol
Exact Mass456.19
IUPAC Name2-[(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
SMILESCCNC(CC(=O)C(=O)c1cc(F)cc(F)c1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C25H26F2N2O4/c1-2-28-25(24(32)33,13-21(30)23(31)14-10-15(26)12-16(27)11-14)22-17-6-3-4-8-19(17)29-20-9-5-7-18(20)22/h3-4,6,8,10-12,18,20,22,28-29H,2,5,7,9,13H2,1H3,(H,32,33)/t18-,20+,22?,25?/m0/s1
InChIKeyWGIMANXSAUIRMX-YXXFSUHQSA-N
XLogP3.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.92
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'}

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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]-5-(3,5-difluorophenyl)-2-(ethylamino)-4,5-dioxopentanoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(CC(=O)C(=O)c1cc(F)cc(F)c1)(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]-5-(3,5-difluorophenyl)-2-(ethylamino)-4,5-dioxopentanoic acid?
The InChIKey is WGIMANXSAUIRMX-YXXFSUHQSA-N. The full InChI is InChI=1S/C25H26F2N2O4/c1-2-28-25(24(32)33,13-21(30)23(31)14-10-15(26)12-16(27)11-14)22-17-6-3-4-8-19(17)29-20-9-5-7-18(20)22/h3-4,6,8,10-12,18,20,22,28-29H,2,5,7,9,13H2,1H3,(H,32,33)/t18-,20+,22?,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.49 g/mol, XLogP of 3.92, 8 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]-5-(3,5-difluorophenyl)-2-(ethylamino)-4,5-dioxopentanoic acid is sourced from PubChem (CID 71140399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).