2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

C65H87BrN12O11 — CID 161312237

IUPAC2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESC.O=C(CBr)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(CN1CCOCCN(CC(=O)N2CCC(Cc3ccc([N+](=O)[O-])cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.c1cc2nc(c1)CNCCOCCNC2
InChIInChI=1S/C39H49N7O7.C14H17BrN2O3.C11H17N3O.CH4/c47-38(43-16-12-32(13-17-43)24-30-4-8-36(9-5-30)45(49)50)28-41-20-22-53-23-21-42(27-35-3-1-2-34(26-41)40-35)29-39(48)44-18-14-33(15-19-44)25-31-6-10-37(11-7-31)46(51)52;15-10-14(18)16-7-5-12(6-8-16)9-11-1-3-13(4-2-11)17(19)20;1-2-10-8-12-4-6-15-7-5-13-9-11(3-1)14-10;/h1-11,32-33H,12-29H2;1-4,12H,5-10H2;1-3,12-13H,4-9H2;1H4
InChIKeyVJAUSJBTFXTOMG-UHFFFAOYSA-N
MW1292.39 g/mol
LogP8.19
Rot. Bonds14

About 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (PubChem CID 161312237) has the molecular formula C65H87BrN12O11 and a molecular weight of 1292.39 g/mol. Its IUPAC name is 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.

Molecular Properties

Compound Name2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
PubChem CID161312237
Molecular FormulaC65H87BrN12O11
Molecular Weight1292.39 g/mol
Exact Mass1290.58
IUPAC Name2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
SMILESC.O=C(CBr)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(CN1CCOCCN(CC(=O)N2CCC(Cc3ccc([N+](=O)[O-])cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.c1cc2nc(c1)CNCCOCCNC2
InChIInChI=1S/C39H49N7O7.C14H17BrN2O3.C11H17N3O.CH4/c47-38(43-16-12-32(13-17-43)24-30-4-8-36(9-5-30)45(49)50)28-41-20-22-53-23-21-42(27-35-3-1-2-34(26-41)40-35)29-39(48)44-18-14-33(15-19-44)25-31-6-10-37(11-7-31)46(51)52;15-10-14(18)16-7-5-12(6-8-16)9-11-1-3-13(4-2-11)17(19)20;1-2-10-8-12-4-6-15-7-5-13-9-11(3-1)14-10;/h1-11,32-33H,12-29H2;1-4,12H,5-10H2;1-3,12-13H,4-9H2;1H4
InChIKeyVJAUSJBTFXTOMG-UHFFFAOYSA-N
XLogP8.19
TPSA265.13 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.39
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene with MolForge

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Related Compounds

1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone
CID 159034875
2-morpholin-4-yl-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]ethanone
CID 110102794
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]-2-[11-[2-[4-[(4-isothiocyanatophenyl)methyl]piperidin-1-yl]prop-2-enyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]ethanone
CID 160855897
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 7467861
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
CID 101346832
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
CID 96529063
(4-benzylpiperidin-1-yl)-[5-(4-nitrophenyl)-1H-pyrazol-4-yl]methanone
CID 71824820
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The IUPAC name of 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene (CID 161312237) is 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene.
What is the SMILES notation for 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The canonical SMILES for 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is C.O=C(CBr)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(CN1CCOCCN(CC(=O)N2CCC(Cc3ccc([N+](=O)[O-])cc3)CC2)Cc2cccc(n2)C1)N1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.c1cc2nc(c1)CNCCOCCNC2.
What is the InChIKey of 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
The InChIKey is VJAUSJBTFXTOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O7.C14H17BrN2O3.C11H17N3O.CH4/c47-38(43-16-12-32(13-17-43)24-30-4-8-36(9-5-30)45(49)50)28-41-20-22-53-23-21-42(27-35-3-1-2-34(26-41)40-35)29-39(48)44-18-14-33(15-19-44)25-31-6-10-37(11-7-31)46(51)52;15-10-14(18)16-7-5-12(6-8-16)9-11-1-3-13(4-2-11)17(19)20;1-2-10-8-12-4-6-15-7-5-13-9-11(3-1)14-10;/h1-11,32-33H,12-29H2;1-4,12H,5-10H2;1-3,12-13H,4-9H2;1H4.
What are the key properties of 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene?
2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene has a molecular weight of 1292.39 g/mol, XLogP of 8.19, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone;methane;1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone;6-oxa-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene is sourced from PubChem (CID 161312237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).