benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate

C80H95BrN12O16 — CID 157495123

IUPACbenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Br)nc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3=O)nc2)C1.CC(C)c1ccc(CN2CC(Oc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)nc3)C2)cc1.O=C1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C30H34N4O4.C25H30N4O6.C13H17BrN2O3.C12H14N2O3/c1-22(2)25-10-8-23(9-11-25)17-32-18-27(19-32)38-26-12-13-28(31-16-26)34-15-14-33(20-29(34)35)30(36)37-21-24-6-4-3-5-7-24;1-25(2,3)35-24(32)28-14-20(15-28)34-19-9-10-21(26-13-19)29-12-11-27(16-22(29)30)23(31)33-17-18-7-5-4-6-8-18;1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9;15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h3-13,16,22,27H,14-15,17-21H2,1-2H3;4-10,13,20H,11-12,14-17H2,1-3H3;4-6,10H,7-8H2,1-3H3;1-5H,6-9H2,(H,13,15)
InChIKeyBXSVRJHNVWOESE-UHFFFAOYSA-N
MW1560.61 g/mol
LogP11.12
Rot. Bonds17

About benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate

benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate (PubChem CID 157495123) has the molecular formula C80H95BrN12O16 and a molecular weight of 1560.61 g/mol. Its IUPAC name is benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate
PubChem CID157495123
Molecular FormulaC80H95BrN12O16
Molecular Weight1560.61 g/mol
Exact Mass1558.62
IUPAC Namebenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Br)nc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3=O)nc2)C1.CC(C)c1ccc(CN2CC(Oc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)nc3)C2)cc1.O=C1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C30H34N4O4.C25H30N4O6.C13H17BrN2O3.C12H14N2O3/c1-22(2)25-10-8-23(9-11-25)17-32-18-27(19-32)38-26-12-13-28(31-16-26)34-15-14-33(20-29(34)35)30(36)37-21-24-6-4-3-5-7-24;1-25(2,3)35-24(32)28-14-20(15-28)34-19-9-10-21(26-13-19)29-12-11-27(16-22(29)30)23(31)33-17-18-7-5-4-6-8-18;1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9;15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h3-13,16,22,27H,14-15,17-21H2,1-2H3;4-10,13,20H,11-12,14-17H2,1-3H3;4-6,10H,7-8H2,1-3H3;1-5H,6-9H2,(H,13,15)
InChIKeyBXSVRJHNVWOESE-UHFFFAOYSA-N
XLogP11.12
TPSA287.02 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.61
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate (CID 157495123) is benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(Br)nc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3=O)nc2)C1.CC(C)c1ccc(CN2CC(Oc3ccc(N4CCN(C(=O)OCc5ccccc5)CC4=O)nc3)C2)cc1.O=C1CN(C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate?
The InChIKey is BXSVRJHNVWOESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4.C25H30N4O6.C13H17BrN2O3.C12H14N2O3/c1-22(2)25-10-8-23(9-11-25)17-32-18-27(19-32)38-26-12-13-28(31-16-26)34-15-14-33(20-29(34)35)30(36)37-21-24-6-4-3-5-7-24;1-25(2,3)35-24(32)28-14-20(15-28)34-19-9-10-21(26-13-19)29-12-11-27(16-22(29)30)23(31)33-17-18-7-5-4-6-8-18;1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9;15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h3-13,16,22,27H,14-15,17-21H2,1-2H3;4-10,13,20H,11-12,14-17H2,1-3H3;4-6,10H,7-8H2,1-3H3;1-5H,6-9H2,(H,13,15).
What are the key properties of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate?
benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate has a molecular weight of 1560.61 g/mol, XLogP of 11.12, 17 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;benzyl 3-oxo-4-[5-[1-[(4-propan-2-ylphenyl)methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 157495123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).