2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid

C27H31N3O4 — CID 71140396

IUPAC2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid
SMILESO=C(CC(NC1CC1)(C(=O)O)C1c2ccccc2NC2CCCC21)C(=O)NCc1ccccc1
InChIInChI=1S/C27H31N3O4/c31-23(25(32)28-16-17-7-2-1-3-8-17)15-27(26(33)34,30-18-13-14-18)24-19-9-4-5-11-21(19)29-22-12-6-10-20(22)24/h1-5,7-9,11,18,20,22,24,29-30H,6,10,12-16H2,(H,28,32)(H,33,34)
InChIKeyLIEZOYFOYSBQPB-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.22
Rot. Bonds9

About 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid

2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid (PubChem CID 71140396) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid
PubChem CID71140396
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid
SMILESO=C(CC(NC1CC1)(C(=O)O)C1c2ccccc2NC2CCCC21)C(=O)NCc1ccccc1
InChIInChI=1S/C27H31N3O4/c31-23(25(32)28-16-17-7-2-1-3-8-17)15-27(26(33)34,30-18-13-14-18)24-19-9-4-5-11-21(19)29-22-12-6-10-20(22)24/h1-5,7-9,11,18,20,22,24,29-30H,6,10,12-16H2,(H,28,32)(H,33,34)
InChIKeyLIEZOYFOYSBQPB-UHFFFAOYSA-N
XLogP3.22
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid?
The IUPAC name of 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid (CID 71140396) is 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid.
What is the SMILES notation for 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid?
The canonical SMILES for 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid is O=C(CC(NC1CC1)(C(=O)O)C1c2ccccc2NC2CCCC21)C(=O)NCc1ccccc1.
What is the InChIKey of 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid?
The InChIKey is LIEZOYFOYSBQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-23(25(32)28-16-17-7-2-1-3-8-17)15-27(26(33)34,30-18-13-14-18)24-19-9-4-5-11-21(19)29-22-12-6-10-20(22)24/h1-5,7-9,11,18,20,22,24,29-30H,6,10,12-16H2,(H,28,32)(H,33,34).
What are the key properties of 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid?
2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid has a molecular weight of 461.56 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-5-(benzylamino)-2-(cyclopropylamino)-4,5-dioxopentanoic acid is sourced from PubChem (CID 71140396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).