2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid

C25H28N2O4 — CID 90117323

IUPAC2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid
SMILESNC(CC(=O)C(=O)CCc1ccccc1)(C(=O)O)C1c2ccccc2NC2CCCC21
InChIInChI=1S/C25H28N2O4/c26-25(24(30)31,15-22(29)21(28)14-13-16-7-2-1-3-8-16)23-17-9-4-5-11-19(17)27-20-12-6-10-18(20)23/h1-5,7-9,11,18,20,23,27H,6,10,12-15,26H2,(H,30,31)
InChIKeyMDSALBJVHDFWCB-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.31
Rot. Bonds8

About 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid

2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid (PubChem CID 90117323) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid
PubChem CID90117323
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid
SMILESNC(CC(=O)C(=O)CCc1ccccc1)(C(=O)O)C1c2ccccc2NC2CCCC21
InChIInChI=1S/C25H28N2O4/c26-25(24(30)31,15-22(29)21(28)14-13-16-7-2-1-3-8-16)23-17-9-4-5-11-19(17)27-20-12-6-10-18(20)23/h1-5,7-9,11,18,20,23,27H,6,10,12-15,26H2,(H,30,31)
InChIKeyMDSALBJVHDFWCB-UHFFFAOYSA-N
XLogP3.31
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.31
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-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid?
The IUPAC name of 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid (CID 90117323) is 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid.
What is the SMILES notation for 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid?
The canonical SMILES for 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid is NC(CC(=O)C(=O)CCc1ccccc1)(C(=O)O)C1c2ccccc2NC2CCCC21.
What is the InChIKey of 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid?
The InChIKey is MDSALBJVHDFWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c26-25(24(30)31,15-22(29)21(28)14-13-16-7-2-1-3-8-16)23-17-9-4-5-11-19(17)27-20-12-6-10-18(20)23/h1-5,7-9,11,18,20,23,27H,6,10,12-15,26H2,(H,30,31).
What are the key properties of 2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid?
2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-7-phenylheptanoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 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)-2-amino-4,5-dioxo-7-phenylheptanoic acid is sourced from PubChem (CID 90117323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).