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

C24H26N2O4 — CID 90117348

IUPAC2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic acid
SMILESNC(CC(=O)C(=O)Cc1ccccc1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C24H26N2O4/c25-24(23(29)30,14-21(28)20(27)13-15-7-2-1-3-8-15)22-16-9-4-5-11-18(16)26-19-12-6-10-17(19)22/h1-5,7-9,11,17,19,22,26H,6,10,12-14,25H2,(H,29,30)/t17-,19+,22?,24?/m0/s1
InChIKeyCRQHVVCATFUABS-RKHDHNBJSA-N
MW406.48 g/mol
LogP2.92
Rot. Bonds7

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

2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic acid (PubChem CID 90117348) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic 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-6-phenylhexanoic acid
PubChem CID90117348
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic acid
SMILESNC(CC(=O)C(=O)Cc1ccccc1)(C(=O)O)C1c2ccccc2N[C@@H]2CCC[C@H]12
InChIInChI=1S/C24H26N2O4/c25-24(23(29)30,14-21(28)20(27)13-15-7-2-1-3-8-15)22-16-9-4-5-11-18(16)26-19-12-6-10-17(19)22/h1-5,7-9,11,17,19,22,26H,6,10,12-14,25H2,(H,29,30)/t17-,19+,22?,24?/m0/s1
InChIKeyCRQHVVCATFUABS-RKHDHNBJSA-N
XLogP2.92
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.92
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'}

Analyze 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic acid with MolForge

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Related Compounds

2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid
CID 90117323
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]-2-amino-5-(3-methoxyphenyl)-4,5-dioxopentanoic acid
CID 90116872
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
2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid
CID 71140396
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
1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 84694667
(4aS,9R,9aS)-9-methyl-1,2,3,4,4a,9,9a,10-octahydroacridine
CID 129413587
3-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-(cyclopropylmethylamino)-4,5-dioxo-5-phenylpent-2-enoic acid
CID 90117266
2-(1,2,2a,3,8,8a-hexahydrocyclobuta[b]quinolin-8-yl)-2-amino-3-formyl-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 89288025
3,4,4a,5,10,10a-hexahydro-1H-thiopyrano[4,3-b]quinoline-10-carboxylic acid
CID 115008277
N-butyl-1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxamide
CID 86810383

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-6-phenylhexanoic 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-6-phenylhexanoic acid (CID 90117348) is 2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic 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-6-phenylhexanoic 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-6-phenylhexanoic acid is NC(CC(=O)C(=O)Cc1ccccc1)(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-6-phenylhexanoic acid?
The InChIKey is CRQHVVCATFUABS-RKHDHNBJSA-N. The full InChI is InChI=1S/C24H26N2O4/c25-24(23(29)30,14-21(28)20(27)13-15-7-2-1-3-8-15)22-16-9-4-5-11-18(16)26-19-12-6-10-17(19)22/h1-5,7-9,11,17,19,22,26H,6,10,12-14,25H2,(H,29,30)/t17-,19+,22?,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-4,5-dioxo-6-phenylhexanoic acid?
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-6-phenylhexanoic acid has a molecular weight of 406.48 g/mol, XLogP of 2.92, 7 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]-2-amino-4,5-dioxo-6-phenylhexanoic acid is sourced from PubChem (CID 90117348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).