4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid

C25H26N2O6 — CID 71142271

IUPAC4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)c2ccc3c(c2)OCO3)C2CCC12
InChIInChI=1S/C25H26N2O6/c1-2-26(22(28)11-12-23(29)30)24-16-5-3-4-6-18(16)27(19-9-8-17(19)24)25(31)15-7-10-20-21(13-15)33-14-32-20/h3-7,10,13,17,19,24H,2,8-9,11-12,14H2,1H3,(H,29,30)
InChIKeyLBIBWPVIURXKQS-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.61
Rot. Bonds6

About 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid

4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid (PubChem CID 71142271) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
PubChem CID71142271
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)c2ccc3c(c2)OCO3)C2CCC12
InChIInChI=1S/C25H26N2O6/c1-2-26(22(28)11-12-23(29)30)24-16-5-3-4-6-18(16)27(19-9-8-17(19)24)25(31)15-7-10-20-21(13-15)33-14-32-20/h3-7,10,13,17,19,24H,2,8-9,11-12,14H2,1H3,(H,29,30)
InChIKeyLBIBWPVIURXKQS-UHFFFAOYSA-N
XLogP3.61
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

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-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
4-[[(2aR,8R,8aS)-3-(3,5-difluorobenzoyl)-6-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 90116349
1-[(1R,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653300
1-[(1S,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653235
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71117552
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
4-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71142285
1,3-benzodioxol-5-yl(3,4-dihydro-2H-chromen-4-yl)methanone
CID 63709213
2-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-ethylamino]-1,3-oxazole-4-carboxylic acid
CID 71117972

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid (CID 71142271) is 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid is CCN(C(=O)CCC(=O)O)C1c2ccccc2N(C(=O)c2ccc3c(c2)OCO3)C2CCC12.
What is the InChIKey of 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
The InChIKey is LBIBWPVIURXKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-2-26(22(28)11-12-23(29)30)24-16-5-3-4-6-18(16)27(19-9-8-17(19)24)25(31)15-7-10-20-21(13-15)33-14-32-20/h3-7,10,13,17,19,24H,2,8-9,11-12,14H2,1H3,(H,29,30).
What are the key properties of 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid?
4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid has a molecular weight of 450.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxole-5-carbonyl)-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71142271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).