1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

C153H191F3N12O23 — CID 157269833

IUPAC1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1CN(C)c2cccc(-c3ccc(F)o3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1CN(C)c2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(-c3ccc(F)o3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1[nH]nc2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1[nH]nc2cccc(C3CC3)c12
InChIInChI=1S/C27H33FN2O4.C26H30FNO5.C26H36N2O3.C25H28FN3O4.C25H33NO4.C24H31N3O3/c1-16(14-25(31)30-13-5-8-17-18(27(32)33)6-3-9-21(17)30)20-15-29(2)22-10-4-7-19(26(20)22)23-11-12-24(28)34-23;1-15(13-24(29)28-12-4-7-16-17(26(30)31)5-2-8-20(16)28)19-14-32-22-9-3-6-18(25(19)22)21-10-11-23(27)33-21;1-16(21-15-27(2)23-10-3-6-18(25(21)23)17-11-12-17)14-24(29)28-13-5-8-19-20(26(30)31)7-4-9-22(19)28;1-14(13-22(30)29-12-4-7-15-16(25(31)32)5-3-9-19(15)29)24-23-17(20-10-11-21(26)33-20)6-2-8-18(23)27-28-24;1-15(20-14-30-22-9-3-5-17(24(20)22)16-10-11-16)13-23(27)26-12-4-7-18-19(25(28)29)6-2-8-21(18)26;1-14(23-22-16(15-10-11-15)5-2-8-19(22)25-26-23)13-21(28)27-12-4-7-17-18(24(29)30)6-3-9-20(17)27/h4,7,10-12,16-18,20-21H,3,5-6,8-9,13-15H2,1-2H3,(H,32,33);3,6,9-11,15-17,19-20H,2,4-5,7-8,12-14H2,1H3,(H,30,31);3,6,10,16-17,19-22H,4-5,7-9,11-15H2,1-2H3,(H,30,31);2,6,8,10-11,14-16,19H,3-5,7,9,12-13H2,1H3,(H,27,28)(H,31,32);3,5,9,15-16,18-21H,2,4,6-8,10-14H2,1H3,(H,28,29);2,5,8,14-15,17-18,20H,3-4,6-7,9-13H2,1H3,(H,25,26)(H,29,30)
InChIKeyAYKGNVKHYHBUKA-UHFFFAOYSA-N
MW2623.27 g/mol
LogP28.76
Rot. Bonds30

About 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid

1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (PubChem CID 157269833) has the molecular formula C153H191F3N12O23 and a molecular weight of 2623.27 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
PubChem CID157269833
Molecular FormulaC153H191F3N12O23
Molecular Weight2623.27 g/mol
Exact Mass2621.41
IUPAC Name1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
SMILESCC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1CN(C)c2cccc(-c3ccc(F)o3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1CN(C)c2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(-c3ccc(F)o3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1[nH]nc2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1[nH]nc2cccc(C3CC3)c12
InChIInChI=1S/C27H33FN2O4.C26H30FNO5.C26H36N2O3.C25H28FN3O4.C25H33NO4.C24H31N3O3/c1-16(14-25(31)30-13-5-8-17-18(27(32)33)6-3-9-21(17)30)20-15-29(2)22-10-4-7-19(26(20)22)23-11-12-24(28)34-23;1-15(13-24(29)28-12-4-7-16-17(26(30)31)5-2-8-20(16)28)19-14-32-22-9-3-6-18(25(19)22)21-10-11-23(27)33-21;1-16(21-15-27(2)23-10-3-6-18(25(21)23)17-11-12-17)14-24(29)28-13-5-8-19-20(26(30)31)7-4-9-22(19)28;1-14(13-22(30)29-12-4-7-15-16(25(31)32)5-3-9-19(15)29)24-23-17(20-10-11-21(26)33-20)6-2-8-18(23)27-28-24;1-15(20-14-30-22-9-3-5-17(24(20)22)16-10-11-16)13-23(27)26-12-4-7-18-19(25(28)29)6-2-8-21(18)26;1-14(23-22-16(15-10-11-15)5-2-8-19(22)25-26-23)13-21(28)27-12-4-7-17-18(24(29)30)6-3-9-20(17)27/h4,7,10-12,16-18,20-21H,3,5-6,8-9,13-15H2,1-2H3,(H,32,33);3,6,9-11,15-17,19-20H,2,4-5,7-8,12-14H2,1H3,(H,30,31);3,6,10,16-17,19-22H,4-5,7-9,11-15H2,1-2H3,(H,30,31);2,6,8,10-11,14-16,19H,3-5,7,9,12-13H2,1H3,(H,27,28)(H,31,32);3,5,9,15-16,18-21H,2,4,6-8,10-14H2,1H3,(H,28,29);2,5,8,14-15,17-18,20H,3-4,6-7,9-13H2,1H3,(H,25,26)(H,29,30)
InChIKeyAYKGNVKHYHBUKA-UHFFFAOYSA-N
XLogP28.76
TPSA467.38 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002623.27
LogP ≤ 528.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid with MolForge

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Related Compounds

3-(4-cyclopropyl-5-fluoro-2H-indazol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-fluoro-3-(4-fluoro-5-methoxy-2H-indazol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;2-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[2-[1-(4-fluoro-5-methoxy-2H-indazol-3-yl)cyclopropyl]acetyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
CID 157336250
1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-fluoro-3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(4-fluorophenyl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
CID 157635676
1-[3-(4-cyclopropyl-1-methylindazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methylindazol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methylindazol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(1-methyl-4-thiophen-2-ylindazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-thiophen-2-yl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
CID 158025983
1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[2-[1-(4-cyclopropyl-2H-indazol-3-yl)cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorothiophen-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
CID 161131753
1-[3-(4-cyclopropyl-2H-indazol-3-yl)-3-fluorobutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;bis(1-[3-fluoro-3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid);1-[2-[1-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]cyclopropyl]acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]-3-methylbutanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(4-fluorophenyl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid
CID 162040054

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid (CID 157269833) is 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1CN(C)c2cccc(-c3ccc(F)o3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1CN(C)c2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(-c3ccc(F)o3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)C1COc2cccc(C3CC3)c21.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1[nH]nc2cccc(-c3ccc(F)o3)c12.CC(CC(=O)N1CCCC2C(C(=O)O)CCCC21)c1[nH]nc2cccc(C3CC3)c12.
What is the InChIKey of 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
The InChIKey is AYKGNVKHYHBUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O4.C26H30FNO5.C26H36N2O3.C25H28FN3O4.C25H33NO4.C24H31N3O3/c1-16(14-25(31)30-13-5-8-17-18(27(32)33)6-3-9-21(17)30)20-15-29(2)22-10-4-7-19(26(20)22)23-11-12-24(28)34-23;1-15(13-24(29)28-12-4-7-16-17(26(30)31)5-2-8-20(16)28)19-14-32-22-9-3-6-18(25(19)22)21-10-11-23(27)33-21;1-16(21-15-27(2)23-10-3-6-18(25(21)23)17-11-12-17)14-24(29)28-13-5-8-19-20(26(30)31)7-4-9-22(19)28;1-14(13-22(30)29-12-4-7-15-16(25(31)32)5-3-9-19(15)29)24-23-17(20-10-11-21(26)33-20)6-2-8-18(23)27-28-24;1-15(20-14-30-22-9-3-5-17(24(20)22)16-10-11-16)13-23(27)26-12-4-7-18-19(25(28)29)6-2-8-21(18)26;1-14(23-22-16(15-10-11-15)5-2-8-19(22)25-26-23)13-21(28)27-12-4-7-17-18(24(29)30)6-3-9-20(17)27/h4,7,10-12,16-18,20-21H,3,5-6,8-9,13-15H2,1-2H3,(H,32,33);3,6,9-11,15-17,19-20H,2,4-5,7-8,12-14H2,1H3,(H,30,31);3,6,10,16-17,19-22H,4-5,7-9,11-15H2,1-2H3,(H,30,31);2,6,8,10-11,14-16,19H,3-5,7,9,12-13H2,1H3,(H,27,28)(H,31,32);3,5,9,15-16,18-21H,2,4,6-8,10-14H2,1H3,(H,28,29);2,5,8,14-15,17-18,20H,3-4,6-7,9-13H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid?
1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid has a molecular weight of 2623.27 g/mol, XLogP of 28.76, 30 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-2H-indazol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-(4-cyclopropyl-1-methyl-2,3-dihydroindol-3-yl)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2,3-dihydro-1-benzofuran-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-2H-indazol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid;1-[3-[4-(5-fluorofuran-2-yl)-1-methyl-2,3-dihydroindol-3-yl]butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 157269833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).