2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid

C27H26N4O4 — CID 89288247

IUPAC2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESNC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccc(-c3ccnnc3)c2)C2CCCC21
InChIInChI=1S/C27H26N4O4/c28-27(12-14-32,26(34)35)24-20-7-1-2-9-22(20)31(23-10-4-8-21(23)24)25(33)18-6-3-5-17(15-18)19-11-13-29-30-16-19/h1-3,5-7,9,11,13-16,21,23-24H,4,8,10,12,28H2,(H,34,35)
InChIKeyBAVHSGSAEGMOMB-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.43
Rot. Bonds6

About 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid

2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (PubChem CID 89288247) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
PubChem CID89288247
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESNC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccc(-c3ccnnc3)c2)C2CCCC21
InChIInChI=1S/C27H26N4O4/c28-27(12-14-32,26(34)35)24-20-7-1-2-9-22(20)31(23-10-4-8-21(23)24)25(33)18-6-3-5-17(15-18)19-11-13-29-30-16-19/h1-3,5-7,9,11,13-16,21,23-24H,4,8,10,12,28H2,(H,34,35)
InChIKeyBAVHSGSAEGMOMB-UHFFFAOYSA-N
XLogP3.43
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-Amino-2-[6-fluoro-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-oxobutanoic acid
CID 90117231
2-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid
CID 71118883
4-[Cyclopropyl-[4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136099
4-[[(3aR,9R,9aS)-4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139706
4-[Cyclopropyl-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71139707
4-[[(3aR,9R,9aS)-4-(4-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140158
2-[(3aR,9aR)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl]-2-amino-4,5-dioxo-5-(3-pyridazin-4-ylphenyl)pentanoic acid
CID 71140407
2-Amino-4-oxo-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
CID 90117283

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The IUPAC name of 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (CID 89288247) is 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The canonical SMILES for 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is NC(CC=O)(C(=O)O)C1c2ccccc2N(C(=O)c2cccc(-c3ccnnc3)c2)C2CCCC21.
What is the InChIKey of 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The InChIKey is BAVHSGSAEGMOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c28-27(12-14-32,26(34)35)24-20-7-1-2-9-22(20)31(23-10-4-8-21(23)24)25(33)18-6-3-5-17(15-18)19-11-13-29-30-16-19/h1-3,5-7,9,11,13-16,21,23-24H,4,8,10,12,28H2,(H,34,35).
What are the key properties of 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-2-[4-(3-pyridazin-4-ylbenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 89288247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).