3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one

C77H88BrN5O5 — CID 162054752

IUPAC3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one
SMILESCN(C)CCC(=O)c1cccc2ccccc12.COc1ncc(Br)cc1Cc1ccccc1.COc1ncc(C(C)(C)C)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.COc1ncc(C(C)(C)C)cc1Cc1ccccc1
InChIInChI=1S/C32H38N2O2.C17H21NO.C15H17NO.C13H12BrNO/c1-31(2,3)25-21-27(30(36-6)33-22-25)29(24-14-8-7-9-15-24)32(35,19-20-34(4)5)28-18-12-16-23-13-10-11-17-26(23)28;1-17(2,3)15-11-14(16(19-4)18-12-15)10-13-8-6-5-7-9-13;1-16(2)11-10-15(17)14-9-5-7-12-6-3-4-8-13(12)14;1-16-13-11(8-12(14)9-15-13)7-10-5-3-2-4-6-10/h7-18,21-22,29,35H,19-20H2,1-6H3;5-9,11-12H,10H2,1-4H3;3-9H,10-11H2,1-2H3;2-6,8-9H,7H2,1H3
InChIKeyYZAJLAGIJKODIJ-UHFFFAOYSA-N
MW1243.48 g/mol
LogP16.91
Rot. Bonds18

About 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one

3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one (PubChem CID 162054752) has the molecular formula C77H88BrN5O5 and a molecular weight of 1243.48 g/mol. Its IUPAC name is 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one.

Molecular Properties

Compound Name3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one
PubChem CID162054752
Molecular FormulaC77H88BrN5O5
Molecular Weight1243.48 g/mol
Exact Mass1241.60
IUPAC Name3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one
SMILESCN(C)CCC(=O)c1cccc2ccccc12.COc1ncc(Br)cc1Cc1ccccc1.COc1ncc(C(C)(C)C)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.COc1ncc(C(C)(C)C)cc1Cc1ccccc1
InChIInChI=1S/C32H38N2O2.C17H21NO.C15H17NO.C13H12BrNO/c1-31(2,3)25-21-27(30(36-6)33-22-25)29(24-14-8-7-9-15-24)32(35,19-20-34(4)5)28-18-12-16-23-13-10-11-17-26(23)28;1-17(2,3)15-11-14(16(19-4)18-12-15)10-13-8-6-5-7-9-13;1-16(2)11-10-15(17)14-9-5-7-12-6-3-4-8-13(12)14;1-16-13-11(8-12(14)9-15-13)7-10-5-3-2-4-6-10/h7-18,21-22,29,35H,19-20H2,1-6H3;5-9,11-12H,10H2,1-4H3;3-9H,10-11H2,1-2H3;2-6,8-9H,7H2,1H3
InChIKeyYZAJLAGIJKODIJ-UHFFFAOYSA-N
XLogP16.91
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.48
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one?
The IUPAC name of 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one (CID 162054752) is 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one.
What is the SMILES notation for 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one?
The canonical SMILES for 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one is CN(C)CCC(=O)c1cccc2ccccc12.COc1ncc(Br)cc1Cc1ccccc1.COc1ncc(C(C)(C)C)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.COc1ncc(C(C)(C)C)cc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one?
The InChIKey is YZAJLAGIJKODIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2.C17H21NO.C15H17NO.C13H12BrNO/c1-31(2,3)25-21-27(30(36-6)33-22-25)29(24-14-8-7-9-15-24)32(35,19-20-34(4)5)28-18-12-16-23-13-10-11-17-26(23)28;1-17(2,3)15-11-14(16(19-4)18-12-15)10-13-8-6-5-7-9-13;1-16(2)11-10-15(17)14-9-5-7-12-6-3-4-8-13(12)14;1-16-13-11(8-12(14)9-15-13)7-10-5-3-2-4-6-10/h7-18,21-22,29,35H,19-20H2,1-6H3;5-9,11-12H,10H2,1-4H3;3-9H,10-11H2,1-2H3;2-6,8-9H,7H2,1H3.
What are the key properties of 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one?
3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one has a molecular weight of 1243.48 g/mol, XLogP of 16.91, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-bromo-2-methoxypyridine;3-benzyl-5-tert-butyl-2-methoxypyridine;1-(5-tert-butyl-2-methoxy-3-pyridinyl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol;3-(dimethylamino)-1-naphthalen-1-ylpropan-1-one is sourced from PubChem (CID 162054752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).