(6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride

C41H50Br2Cl2N6O7 — CID 160872928

IUPAC(6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride
SMILESC.C.COC(=O)C(=O)c1cn2c3c(cc(Br)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(Cl)C(=O)Cl.O=C(N1CCCCC1)N1CCn2ccc3cc(Br)cc(c32)C1
InChIInChI=1S/C20H22BrN3O4.C17H20BrN3O.C2Cl2O2.2CH4/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23;18-15-10-13-4-7-19-8-9-21(12-14(11-15)16(13)19)17(22)20-5-2-1-3-6-20;3-1(5)2(4)6;;/h9-10,12H,2-8,11H2,1H3;4,7,10-11H,1-3,5-6,8-9,12H2;;2*1H4
InChIKeySLZOCKRBVWXZMP-UHFFFAOYSA-N
MW969.60 g/mol
LogP8.80
Rot. Bonds3

About (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride

(6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride (PubChem CID 160872928) has the molecular formula C41H50Br2Cl2N6O7 and a molecular weight of 969.60 g/mol. Its IUPAC name is (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride.

Molecular Properties

Compound Name(6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride
PubChem CID160872928
Molecular FormulaC41H50Br2Cl2N6O7
Molecular Weight969.60 g/mol
Exact Mass966.15
IUPAC Name(6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride
SMILESC.C.COC(=O)C(=O)c1cn2c3c(cc(Br)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(Cl)C(=O)Cl.O=C(N1CCCCC1)N1CCn2ccc3cc(Br)cc(c32)C1
InChIInChI=1S/C20H22BrN3O4.C17H20BrN3O.C2Cl2O2.2CH4/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23;18-15-10-13-4-7-19-8-9-21(12-14(11-15)16(13)19)17(22)20-5-2-1-3-6-20;3-1(5)2(4)6;;/h9-10,12H,2-8,11H2,1H3;4,7,10-11H,1-3,5-6,8-9,12H2;;2*1H4
InChIKeySLZOCKRBVWXZMP-UHFFFAOYSA-N
XLogP8.80
TPSA134.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.60
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?
The IUPAC name of (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride (CID 160872928) is (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride.
What is the SMILES notation for (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?
The canonical SMILES for (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride is C.C.COC(=O)C(=O)c1cn2c3c(cc(Br)cc13)CN(C(=O)N1CCCCC1)CC2.O=C(Cl)C(=O)Cl.O=C(N1CCCCC1)N1CCn2ccc3cc(Br)cc(c32)C1.
What is the InChIKey of (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?
The InChIKey is SLZOCKRBVWXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4.C17H20BrN3O.C2Cl2O2.2CH4/c1-28-19(26)18(25)16-12-23-7-8-24(20(27)22-5-3-2-4-6-22)11-13-9-14(21)10-15(16)17(13)23;18-15-10-13-4-7-19-8-9-21(12-14(11-15)16(13)19)17(22)20-5-2-1-3-6-20;3-1(5)2(4)6;;/h9-10,12H,2-8,11H2,1H3;4,7,10-11H,1-3,5-6,8-9,12H2;;2*1H4.
What are the key properties of (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride?
(6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride has a molecular weight of 969.60 g/mol, XLogP of 8.80, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-10-yl)-piperidin-1-ylmethanone;methane;methyl 2-[6-bromo-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-2-oxoacetate;oxalyl dichloride is sourced from PubChem (CID 160872928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).