[bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane

C49H63BrN2O6 — CID 159484531

IUPAC[bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane
SMILESC.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.[2H]C([2H])(Br)c1ccccc1.[2H]C([2H])(c1ccccc1)N1CCC(CC2Cc3cc(OC)c(OC)cc3C2=O)CC1
InChIInChI=1S/C24H29NO3.C17H23NO3.C7H7Br.CH4/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;8-6-7-4-2-1-3-5-7;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;9-11,13,18H,3-8H2,1-2H3;1-5H,6H2;1H4/i16D2;;6D2;
InChIKeyLXKNJKNJJDJPPM-DINONGLQSA-N
MW859.98 g/mol
LogP10.03
Rot. Bonds11

About [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane

[bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane (PubChem CID 159484531) has the molecular formula C49H63BrN2O6 and a molecular weight of 859.98 g/mol. Its IUPAC name is [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane.

Molecular Properties

Compound Name[bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane
PubChem CID159484531
Molecular FormulaC49H63BrN2O6
Molecular Weight859.98 g/mol
Exact Mass858.41
IUPAC Name[bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane
SMILESC.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.[2H]C([2H])(Br)c1ccccc1.[2H]C([2H])(c1ccccc1)N1CCC(CC2Cc3cc(OC)c(OC)cc3C2=O)CC1
InChIInChI=1S/C24H29NO3.C17H23NO3.C7H7Br.CH4/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;8-6-7-4-2-1-3-5-7;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;9-11,13,18H,3-8H2,1-2H3;1-5H,6H2;1H4/i16D2;;6D2;
InChIKeyLXKNJKNJJDJPPM-DINONGLQSA-N
XLogP10.03
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.98
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane?
The IUPAC name of [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane (CID 159484531) is [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane.
What is the SMILES notation for [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane?
The canonical SMILES for [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane is C.COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2.[2H]C([2H])(Br)c1ccccc1.[2H]C([2H])(c1ccccc1)N1CCC(CC2Cc3cc(OC)c(OC)cc3C2=O)CC1.
What is the InChIKey of [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane?
The InChIKey is LXKNJKNJJDJPPM-DINONGLQSA-N. The full InChI is InChI=1S/C24H29NO3.C17H23NO3.C7H7Br.CH4/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;8-6-7-4-2-1-3-5-7;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;9-11,13,18H,3-8H2,1-2H3;1-5H,6H2;1H4/i16D2;;6D2;.
What are the key properties of [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane?
[bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane has a molecular weight of 859.98 g/mol, XLogP of 10.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(dideuterio)methyl]benzene;2-[[1-[dideuterio(phenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one;methane is sourced from PubChem (CID 159484531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).