1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate

C100H145BBr3N13O18 — CID 159371039

About 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate

1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 159371039) has the molecular formula C100H145BBr3N13O18 and a molecular weight of 2067.86 g/mol. Its IUPAC name is 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 159371039
• Molecular Formula: C100H145BBr3N13O18
• Molecular Weight: 2067.86 g/mol
• Exact Mass: 2063.85
• IUPAC Name: 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CCCBr.CCCOc1c(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc2c1CC[C@H](C)N2C(=O)OC.CCCOc1c(-c2cnn(C3CCNCC3)c2)ccc2c1CC[C@H](C)N2C(=O)OC.CCCOc1c(Br)ccc2c1CC[C@H](C)N2C(=O)OC.COC(=O)N1c2ccc(Br)c(O)c2CC[C@@H]1C
• InChI: InChI=1S/C28H40N4O5.C23H32N4O3.C19H32BN3O4.C15H20BrNO3.C12H14BrNO3.C3H7Br/c1-7-16-36-25-22(10-11-24-23(25)9-8-19(2)32(24)27(34)35-6)20-17-29-31(18-20)21-12-14-30(15-13-21)26(33)37-28(3,4)5;1-4-13-30-22-19(17-14-25-26(15-17)18-9-11-24-12-10-18)7-8-21-20(22)6-5-16(2)27(21)23(28)29-3;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-4-9-20-14-11-6-5-10(2)17(15(18)19-3)13(11)8-7-12(14)16;1-7-3-4-8-10(14(7)12(16)17-2)6-5-9(13)11(8)15;1-2-3-4/h10-11,17-19,21H,7-9,12-16H2,1-6H3;7-8,14-16,18,24H,4-6,9-13H2,1-3H3;12-13,15H,8-11H2,1-7H3;7-8,10H,4-6,9H2,1-3H3;5-7,15H,3-4H2,1-2H3;2-3H2,1H3/t19-;16-;;10-;7-;/m00.00./s1
• InChIKey: LJTCATNENPVKAO-ROMIOHPDSA-N
• XLogP: 21.74
• TPSA: 309.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.86
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 159371039) is 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CCCBr.CCCOc1c(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc2c1CC[C@H](C)N2C(=O)OC.CCCOc1c(-c2cnn(C3CCNCC3)c2)ccc2c1CC[C@H](C)N2C(=O)OC.CCCOc1c(Br)ccc2c1CC[C@H](C)N2C(=O)OC.COC(=O)N1c2ccc(Br)c(O)c2CC[C@@H]1C.

What is the InChIKey of 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is LJTCATNENPVKAO-ROMIOHPDSA-N. The full InChI is InChI=1S/C28H40N4O5.C23H32N4O3.C19H32BN3O4.C15H20BrNO3.C12H14BrNO3.C3H7Br/c1-7-16-36-25-22(10-11-24-23(25)9-8-19(2)32(24)27(34)35-6)20-17-29-31(18-20)21-12-14-30(15-13-21)26(33)37-28(3,4)5;1-4-13-30-22-19(17-14-25-26(15-17)18-9-11-24-12-10-18)7-8-21-20(22)6-5-16(2)27(21)23(28)29-3;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-4-9-20-14-11-6-5-10(2)17(15(18)19-3)13(11)8-7-12(14)16;1-7-3-4-8-10(14(7)12(16)17-2)6-5-9(13)11(8)15;1-2-3-4/h10-11,17-19,21H,7-9,12-16H2,1-6H3;7-8,14-16,18,24H,4-6,9-13H2,1-3H3;12-13,15H,8-11H2,1-7H3;7-8,10H,4-6,9H2,1-3H3;5-7,15H,3-4H2,1-2H3;2-3H2,1H3/t19-;16-;;10-;7-;/m00.00./s1.

What are the key properties of 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate?

1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 2067.86 g/mol, XLogP of 21.74, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 159371039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).