benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate

C64H86Br2N10O13 — CID 123381126

IUPACbenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Br)nc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc2)C1.CC1CN(C(=O)OC(C)(C)C)C1.O=C(OCc1ccccc1)N1CCNCC1.Oc1ccc(Br)nc1
InChIInChI=1S/C25H32N4O5.C13H17BrN2O3.C12H16N2O2.C9H17NO2.C5H4BrNO/c1-25(2,3)34-24(31)29-16-21(17-29)33-20-9-10-22(26-15-20)27-11-13-28(14-12-27)23(30)32-18-19-7-5-4-6-8-19;1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-7-5-10(6-7)8(11)12-9(2,3)4;6-5-2-1-4(8)3-7-5/h4-10,15,21H,11-14,16-18H2,1-3H3;4-6,10H,7-8H2,1-3H3;1-5,13H,6-10H2;7H,5-6H2,1-4H3;1-3,8H
InChIKeyLKBPZMXDEOXWOI-UHFFFAOYSA-N
MW1363.26 g/mol
LogP11.03
Rot. Bonds9

About benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate

benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate (PubChem CID 123381126) has the molecular formula C64H86Br2N10O13 and a molecular weight of 1363.26 g/mol. Its IUPAC name is benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate
PubChem CID123381126
Molecular FormulaC64H86Br2N10O13
Molecular Weight1363.26 g/mol
Exact Mass1360.47
IUPAC Namebenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(Br)nc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)nc2)C1.CC1CN(C(=O)OC(C)(C)C)C1.O=C(OCc1ccccc1)N1CCNCC1.Oc1ccc(Br)nc1
InChIInChI=1S/C25H32N4O5.C13H17BrN2O3.C12H16N2O2.C9H17NO2.C5H4BrNO/c1-25(2,3)34-24(31)29-16-21(17-29)33-20-9-10-22(26-15-20)27-11-13-28(14-12-27)23(30)32-18-19-7-5-4-6-8-19;1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-7-5-10(6-7)8(11)12-9(2,3)4;6-5-2-1-4(8)3-7-5/h4-10,15,21H,11-14,16-18H2,1-3H3;4-6,10H,7-8H2,1-3H3;1-5,13H,6-10H2;7H,5-6H2,1-4H3;1-3,8H
InChIKeyLKBPZMXDEOXWOI-UHFFFAOYSA-N
XLogP11.03
TPSA240.33 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.26
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-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]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate (CID 123381126) is benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-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)nc2)C1.CC1CN(C(=O)OC(C)(C)C)C1.O=C(OCc1ccccc1)N1CCNCC1.Oc1ccc(Br)nc1.
What is the InChIKey of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
The InChIKey is LKBPZMXDEOXWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5.C13H17BrN2O3.C12H16N2O2.C9H17NO2.C5H4BrNO/c1-25(2,3)34-24(31)29-16-21(17-29)33-20-9-10-22(26-15-20)27-11-13-28(14-12-27)23(30)32-18-19-7-5-4-6-8-19;1-13(2,3)19-12(17)16-7-10(8-16)18-9-4-5-11(14)15-6-9;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-7-5-10(6-7)8(11)12-9(2,3)4;6-5-2-1-4(8)3-7-5/h4-10,15,21H,11-14,16-18H2,1-3H3;4-6,10H,7-8H2,1-3H3;1-5,13H,6-10H2;7H,5-6H2,1-4H3;1-3,8H.
What are the key properties of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate has a molecular weight of 1363.26 g/mol, XLogP of 11.03, 9 rotatable bonds, 2 hydrogen bond donors, and 18 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]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-[(6-bromo-3-pyridinyl)oxy]azetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 123381126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).