tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)

C174H184BBrN12O21P4Pd — CID 161287113

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane) (PubChem CID 161287113) has the molecular formula C174H184BBrN12O21P4Pd and a molecular weight of 3100.48 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 161287113
• Molecular Formula: C174H184BBrN12O21P4Pd
• Molecular Weight: 3100.48 g/mol
• Exact Mass: 3097.10
• IUPAC Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)
• SMILES: CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)N1CC(C(=O)Nc2cc(O)c(C3CCCC3)cc2C2=CCN(C(=O)OC(C)(C)C)CC2)Oc2ccc(C#N)cc21.CCOC(=O)N1CC(C(=O)Nc2cc(OC(=O)OC)c(C3CCCC3)cc2Br)Oc2ccc(C#N)cc21.N#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C1=CCNCC1)O2.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C34H40N4O7.C26H26BrN3O7.C26H28N4O3.4C18H15P.C16H30BNO4.Pd/c1-5-43-33(42)38-20-30(44-29-11-10-21(19-35)16-27(29)38)31(40)36-26-18-28(39)25(22-8-6-7-9-22)17-24(26)23-12-14-37(15-13-23)32(41)45-34(2,3)4;1-3-35-25(32)30-14-23(36-21-9-8-15(13-28)10-20(21)30)24(31)29-19-12-22(37-26(33)34-2)17(11-18(19)27)16-6-4-5-7-16;27-14-16-5-6-24-22(11-16)29-15-25(33-24)26(32)30-21-13-23(31)20(17-3-1-2-4-17)12-19(21)18-7-9-28-10-8-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;/h10-12,16-18,22,30,39H,5-9,13-15,20H2,1-4H3,(H,36,40);8-12,16,23H,3-7,14H2,1-2H3,(H,29,31);5-7,11-13,17,25,28-29,31H,1-4,8-10,15H2,(H,30,32);4*1-15H;12H,8-11H2,1-7H3
• InChIKey: VFWBZWGPARMZRD-UHFFFAOYSA-N
• XLogP: 33.16
• TPSA: 423.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3100.48
LogP ≤ 5	33.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane) (CID 161287113) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)N1CC(C(=O)Nc2cc(O)c(C3CCCC3)cc2C2=CCN(C(=O)OC(C)(C)C)CC2)Oc2ccc(C#N)cc21.CCOC(=O)N1CC(C(=O)Nc2cc(OC(=O)OC)c(C3CCCC3)cc2Br)Oc2ccc(C#N)cc21.N#Cc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C1=CCNCC1)O2.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)?

The InChIKey is VFWBZWGPARMZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7.C26H26BrN3O7.C26H28N4O3.4C18H15P.C16H30BNO4.Pd/c1-5-43-33(42)38-20-30(44-29-11-10-21(19-35)16-27(29)38)31(40)36-26-18-28(39)25(22-8-6-7-9-22)17-24(26)23-12-14-37(15-13-23)32(41)45-34(2,3)4;1-3-35-25(32)30-14-23(36-21-9-8-15(13-28)10-20(21)30)24(31)29-19-12-22(37-26(33)34-2)17(11-18(19)27)16-6-4-5-7-16;27-14-16-5-6-24-22(11-16)29-15-25(33-24)26(32)30-21-13-23(31)20(17-3-1-2-4-17)12-19(21)18-7-9-28-10-8-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;/h10-12,16-18,22,30,39H,5-9,13-15,20H2,1-4H3,(H,36,40);8-12,16,23H,3-7,14H2,1-2H3,(H,29,31);5-7,11-13,17,25,28-29,31H,1-4,8-10,15H2,(H,30,32);4*1-15H;12H,8-11H2,1-7H3;.

What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane)?

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3100.48 g/mol, XLogP of 33.16, 27 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate;6-cyano-N-[4-cyclopentyl-5-hydroxy-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;ethyl 2-[(2-bromo-4-cyclopentyl-5-methoxycarbonyloxyphenyl)carbamoyl]-6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate;ethyl 6-cyano-2-[[4-cyclopentyl-5-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161287113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).