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

C24H26N2O5 — CID 90116872

IUPAC2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(3-methoxyphenyl)-4,5-dioxopentanoic acid
SMILESCOc1cccc(C(=O)C(=O)CC(N)(C(=O)O)C2c3ccccc3N[C@@H]3CCC[C@H]23)c1
InChIInChI=1S/C24H26N2O5/c1-31-15-7-4-6-14(12-15)22(28)20(27)13-24(25,23(29)30)21-16-8-2-3-10-18(16)26-19-11-5-9-17(19)21/h2-4,6-8,10,12,17,19,21,26H,5,9,11,13,25H2,1H3,(H,29,30)/t17-,19+,21?,24?/m0/s1
InChIKeyFRWYVGLKPCMLOF-DXVBNTHHSA-N
MW422.48 g/mol
LogP3.00
Rot. Bonds7

About 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

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 (PubChem CID 90116872) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4,5-dioxopentanoic acid
PubChem CID90116872
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-5-(3-methoxyphenyl)-4,5-dioxopentanoic acid
SMILESCOc1cccc(C(=O)C(=O)CC(N)(C(=O)O)C2c3ccccc3N[C@@H]3CCC[C@H]23)c1
InChIInChI=1S/C24H26N2O5/c1-31-15-7-4-6-14(12-15)22(28)20(27)13-24(25,23(29)30)21-16-8-2-3-10-18(16)26-19-11-5-9-17(19)21/h2-4,6-8,10,12,17,19,21,26H,5,9,11,13,25H2,1H3,(H,29,30)/t17-,19+,21?,24?/m0/s1
InChIKeyFRWYVGLKPCMLOF-DXVBNTHHSA-N
XLogP3.00
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.00
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-5-(3-methoxyphenyl)-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-5-(2,4-difluorophenyl)-4,5-dioxopentanoic acid
CID 90117180
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
6-methoxy-1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 115008152
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
4-[(3aS,4R,9bR)-8-methoxy-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-ethylbenzoic acid
CID 71767440
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
(2-cyclopentylphenyl)-(3-methoxyphenyl)methanone
CID 67555380
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 24722452
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4,5-dioxopentanoic acid (CID 90116872) is 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.
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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-4,5-dioxopentanoic acid is COc1cccc(C(=O)C(=O)CC(N)(C(=O)O)C2c3ccccc3N[C@@H]3CCC[C@H]23)c1.
What is the InChIKey of 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?
The InChIKey is FRWYVGLKPCMLOF-DXVBNTHHSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-31-15-7-4-6-14(12-15)22(28)20(27)13-24(25,23(29)30)21-16-8-2-3-10-18(16)26-19-11-5-9-17(19)21/h2-4,6-8,10,12,17,19,21,26H,5,9,11,13,25H2,1H3,(H,29,30)/t17-,19+,21?,24?/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-(3-methoxyphenyl)-4,5-dioxopentanoic acid?
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 has a molecular weight of 422.48 g/mol, XLogP of 3.00, 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-5-(3-methoxyphenyl)-4,5-dioxopentanoic acid is sourced from PubChem (CID 90116872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).