benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate

C62H80Br2N12O15 — CID 123345002

IUPACbenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(Br)cn2)C1.CC(C)(C)OC(=O)N1CC(Oc2cnc(N3CCN(C(=O)OCc4ccccc4)CC3=O)cn2)C1.CC1CN(C(=O)OC(C)(C)C)C1.O=C1CN(C(=O)OCc2ccccc2)CCN1.Oc1ccc(Br)nc1
InChIInChI=1S/C24H29N5O6.C12H16BrN3O3.C12H14N2O3.C9H17NO2.C5H4BrNO/c1-24(2,3)35-23(32)28-13-18(14-28)34-20-12-25-19(11-26-20)29-10-9-27(15-21(29)30)22(31)33-16-17-7-5-4-6-8-17;1-12(2,3)19-11(17)16-6-8(7-16)18-10-5-14-9(13)4-15-10;15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10;1-7-5-10(6-7)8(11)12-9(2,3)4;6-5-2-1-4(8)3-7-5/h4-8,11-12,18H,9-10,13-16H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-5H,6-9H2,(H,13,15);7H,5-6H2,1-4H3;1-3,8H
InChIKeyCEQDCRSTEBLBHF-UHFFFAOYSA-N
MW1393.20 g/mol
LogP8.88
Rot. Bonds9

About benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate

benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate (PubChem CID 123345002) has the molecular formula C62H80Br2N12O15 and a molecular weight of 1393.20 g/mol. Its IUPAC name is benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate
PubChem CID123345002
Molecular FormulaC62H80Br2N12O15
Molecular Weight1393.20 g/mol
Exact Mass1390.42
IUPAC Namebenzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(Br)cn2)C1.CC(C)(C)OC(=O)N1CC(Oc2cnc(N3CCN(C(=O)OCc4ccccc4)CC3=O)cn2)C1.CC1CN(C(=O)OC(C)(C)C)C1.O=C1CN(C(=O)OCc2ccccc2)CCN1.Oc1ccc(Br)nc1
InChIInChI=1S/C24H29N5O6.C12H16BrN3O3.C12H14N2O3.C9H17NO2.C5H4BrNO/c1-24(2,3)35-23(32)28-13-18(14-28)34-20-12-25-19(11-26-20)29-10-9-27(15-21(29)30)22(31)33-16-17-7-5-4-6-8-17;1-12(2,3)19-11(17)16-6-8(7-16)18-10-5-14-9(13)4-15-10;15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10;1-7-5-10(6-7)8(11)12-9(2,3)4;6-5-2-1-4(8)3-7-5/h4-8,11-12,18H,9-10,13-16H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-5H,6-9H2,(H,13,15);7H,5-6H2,1-4H3;1-3,8H
InChIKeyCEQDCRSTEBLBHF-UHFFFAOYSA-N
XLogP8.88
TPSA300.25 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.20
LogP ≤ 58.88
H-Bond Donors ≤ 52
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'}

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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]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate (CID 123345002) is benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-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]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cnc(Br)cn2)C1.CC(C)(C)OC(=O)N1CC(Oc2cnc(N3CCN(C(=O)OCc4ccccc4)CC3=O)cn2)C1.CC1CN(C(=O)OC(C)(C)C)C1.O=C1CN(C(=O)OCc2ccccc2)CCN1.Oc1ccc(Br)nc1.
What is the InChIKey of benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
The InChIKey is CEQDCRSTEBLBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6.C12H16BrN3O3.C12H14N2O3.C9H17NO2.C5H4BrNO/c1-24(2,3)35-23(32)28-13-18(14-28)34-20-12-25-19(11-26-20)29-10-9-27(15-21(29)30)22(31)33-16-17-7-5-4-6-8-17;1-12(2,3)19-11(17)16-6-8(7-16)18-10-5-14-9(13)4-15-10;15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10;1-7-5-10(6-7)8(11)12-9(2,3)4;6-5-2-1-4(8)3-7-5/h4-8,11-12,18H,9-10,13-16H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-5H,6-9H2,(H,13,15);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]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate?
benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate has a molecular weight of 1393.20 g/mol, XLogP of 8.88, 9 rotatable bonds, 2 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]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate is sourced from PubChem (CID 123345002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).