tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one

C59H77BrN6O7 — CID 165104381

About tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one

tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one (PubChem CID 165104381) has the molecular formula C59H77BrN6O7 and a molecular weight of 1062.20 g/mol. Its IUPAC name is tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
• PubChem CID: 165104381
• Molecular Formula: C59H77BrN6O7
• Molecular Weight: 1062.20 g/mol
• Exact Mass: 1060.50
• IUPAC Name: tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
• SMILES: CCCCC(=O)c1cc(Br)c2c(c1)CCCN2C(=O)OC(C)(C)C.CCCCC(=O)c1cc2c(c(-n3ccnc3)c1)CCCC2.CCCCC(=O)c1cc2c(c(-n3ccnc3)c1)N(C(=O)OC(C)(C)C)CCC2
• InChI: InChI=1S/C22H29N3O3.C19H26BrNO3.C18H22N2O/c1-5-6-9-19(26)17-13-16-8-7-11-25(21(27)28-22(2,3)4)20(16)18(14-17)24-12-10-23-15-24;1-5-6-9-16(22)14-11-13-8-7-10-21(17(13)15(20)12-14)18(23)24-19(2,3)4;1-2-3-8-18(21)15-11-14-6-4-5-7-16(14)17(12-15)20-10-9-19-13-20/h10,12-15H,5-9,11H2,1-4H3;11-12H,5-10H2,1-4H3;9-13H,2-8H2,1H3
• InChIKey: YWQRPTZXHYELSO-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 145.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.20
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one?

The IUPAC name of tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one (CID 165104381) is tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one.

What is the SMILES notation for tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one?

The canonical SMILES for tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one is CCCCC(=O)c1cc(Br)c2c(c1)CCCN2C(=O)OC(C)(C)C.CCCCC(=O)c1cc2c(c(-n3ccnc3)c1)CCCC2.CCCCC(=O)c1cc2c(c(-n3ccnc3)c1)N(C(=O)OC(C)(C)C)CCC2.

What is the InChIKey of tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one?

The InChIKey is YWQRPTZXHYELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.C19H26BrNO3.C18H22N2O/c1-5-6-9-19(26)17-13-16-8-7-11-25(21(27)28-22(2,3)4)20(16)18(14-17)24-12-10-23-15-24;1-5-6-9-16(22)14-11-13-8-7-10-21(17(13)15(20)12-14)18(23)24-19(2,3)4;1-2-3-8-18(21)15-11-14-6-4-5-7-16(14)17(12-15)20-10-9-19-13-20/h10,12-15H,5-9,11H2,1-4H3;11-12H,5-10H2,1-4H3;9-13H,2-8H2,1H3.

What are the key properties of tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one?

tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one has a molecular weight of 1062.20 g/mol, XLogP of 14.57, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 8-imidazol-1-yl-6-pentanoyl-3,4-dihydro-2H-quinoline-1-carboxylate;1-(4-imidazol-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one is sourced from PubChem (CID 165104381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).