4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C26H26F2N2O4 — CID 71136481

IUPAC4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2cc(F)cc(F)c2)C2CCCC21
InChIInChI=1S/C26H26F2N2O4/c27-16-12-15(13-17(28)14-16)26(34)30-21-6-2-1-4-19(21)25(20-5-3-7-22(20)30)29(18-8-9-18)23(31)10-11-24(32)33/h1-2,4,6,12-14,18,20,22,25H,3,5,7-11H2,(H,32,33)
InChIKeyMVKOSXDTHQRUCV-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.69
Rot. Bonds6

About 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 71136481) has the molecular formula C26H26F2N2O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
PubChem CID71136481
Molecular FormulaC26H26F2N2O4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Name4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2cc(F)cc(F)c2)C2CCCC21
InChIInChI=1S/C26H26F2N2O4/c27-16-12-15(13-17(28)14-16)26(34)30-21-6-2-1-4-19(21)25(20-5-3-7-22(20)30)29(18-8-9-18)23(31)10-11-24(32)33/h1-2,4,6,12-14,18,20,22,25H,3,5,7-11H2,(H,32,33)
InChIKeyMVKOSXDTHQRUCV-UHFFFAOYSA-N
XLogP4.69
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-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-[[(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
4-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128598
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
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-[[(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-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclobutylamino]-4-oxobutanoic acid
CID 71139725
4-[[(3aR,9R,9aS)-4-(naphthalene-1-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140000
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
9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71118576
4-[[(3aR,9R,9aS)-4-[4-(5-ethoxypyrimidin-2-yl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140311
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 71136481) is 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)C1c2ccccc2N(C(=O)c2cc(F)cc(F)c2)C2CCCC21.
What is the InChIKey of 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The InChIKey is MVKOSXDTHQRUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O4/c27-16-12-15(13-17(28)14-16)26(34)30-21-6-2-1-4-19(21)25(20-5-3-7-22(20)30)29(18-8-9-18)23(31)10-11-24(32)33/h1-2,4,6,12-14,18,20,22,25H,3,5,7-11H2,(H,32,33).
What are the key properties of 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 468.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71136481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).