4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid

C24H24Cl2N2O4 — CID 71140054

IUPAC4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC1c2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)C2CCCC12
InChIInChI=1S/C24H24Cl2N2O4/c25-18-9-8-14(12-19(18)26)24(32)28-20-6-2-1-4-15(20)17(16-5-3-7-21(16)28)13-27-22(29)10-11-23(30)31/h1-2,4,6,8-9,12,16-17,21H,3,5,7,10-11,13H2,(H,27,29)(H,30,31)
InChIKeyYEFLULKMXCELFM-UHFFFAOYSA-N
MW475.37 g/mol
LogP4.89
Rot. Bonds6

About 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid

4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid (PubChem CID 71140054) has the molecular formula C24H24Cl2N2O4 and a molecular weight of 475.37 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
PubChem CID71140054
Molecular FormulaC24H24Cl2N2O4
Molecular Weight475.37 g/mol
Exact Mass474.11
IUPAC Name4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC1c2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)C2CCCC12
InChIInChI=1S/C24H24Cl2N2O4/c25-18-9-8-14(12-19(18)26)24(32)28-20-6-2-1-4-15(20)17(16-5-3-7-21(16)28)13-27-22(29)10-11-23(30)31/h1-2,4,6,8-9,12,16-17,21H,3,5,7,10-11,13H2,(H,27,29)(H,30,31)
InChIKeyYEFLULKMXCELFM-UHFFFAOYSA-N
XLogP4.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
CID 71139376
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
4-[[(3aR,9R,9aS)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140088
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-oxo-4-[[3-[4-(trifluoromethylsulfanyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]butanoic acid
CID 71128659
3-amino-N-[[1-(3,4-dichlorobenzoyl)piperidin-2-yl]methyl]propanamide
CID 120578289
4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
CID 71142271
4-[[2-[(3aR,9S,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-4-(trifluoromethoxy)benzoyl]amino]butanoic acid
CID 89307114
(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 90116953
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140167
4-[[(3aS,9R,9aR)-4-[4-(trifluoromethylsulfanyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139284
methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
CID 71139700

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid (CID 71140054) is 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCC1c2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)C2CCCC12.
What is the InChIKey of 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is YEFLULKMXCELFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4/c25-18-9-8-14(12-19(18)26)24(32)28-20-6-2-1-4-15(20)17(16-5-3-7-21(16)28)13-27-22(29)10-11-23(30)31/h1-2,4,6,8-9,12,16-17,21H,3,5,7,10-11,13H2,(H,27,29)(H,30,31).
What are the key properties of 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid?
4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 475.37 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71140054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).