[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone

C48H64Br2N4O2 — CID 54491966

IUPAC[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone
SMILESCc1cc(CCc2cc(Br)cnc2C(=O)C2CCN(C)CC2)c(C)c(C)c1C.Cc1cc(CCc2cc(Br)cnc2C(O)C2CCN(C)CC2)c(C)c(C)c1C
InChIInChI=1S/C24H33BrN2O.C24H31BrN2O/c2*1-15-12-20(18(4)17(3)16(15)2)6-7-21-13-22(25)14-26-23(21)24(28)19-8-10-27(5)11-9-19/h12-14,19,24,28H,6-11H2,1-5H3;12-14,19H,6-11H2,1-5H3
InChIKeyXWJBXULDGFKZAK-UHFFFAOYSA-N
MW888.87 g/mol
LogP10.63
Rot. Bonds10

About [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone

[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 54491966) has the molecular formula C48H64Br2N4O2 and a molecular weight of 888.87 g/mol. Its IUPAC name is [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone
PubChem CID54491966
Molecular FormulaC48H64Br2N4O2
Molecular Weight888.87 g/mol
Exact Mass886.34
IUPAC Name[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone
SMILESCc1cc(CCc2cc(Br)cnc2C(=O)C2CCN(C)CC2)c(C)c(C)c1C.Cc1cc(CCc2cc(Br)cnc2C(O)C2CCN(C)CC2)c(C)c(C)c1C
InChIInChI=1S/C24H33BrN2O.C24H31BrN2O/c2*1-15-12-20(18(4)17(3)16(15)2)6-7-21-13-22(25)14-26-23(21)24(28)19-8-10-27(5)11-9-19/h12-14,19,24,28H,6-11H2,1-5H3;12-14,19H,6-11H2,1-5H3
InChIKeyXWJBXULDGFKZAK-UHFFFAOYSA-N
XLogP10.63
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.87
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone (CID 54491966) is [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone is Cc1cc(CCc2cc(Br)cnc2C(=O)C2CCN(C)CC2)c(C)c(C)c1C.Cc1cc(CCc2cc(Br)cnc2C(O)C2CCN(C)CC2)c(C)c(C)c1C.
What is the InChIKey of [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is XWJBXULDGFKZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN2O.C24H31BrN2O/c2*1-15-12-20(18(4)17(3)16(15)2)6-7-21-13-22(25)14-26-23(21)24(28)19-8-10-27(5)11-9-19/h12-14,19,24,28H,6-11H2,1-5H3;12-14,19H,6-11H2,1-5H3.
What are the key properties of [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone?
[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 888.87 g/mol, XLogP of 10.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanol;[5-bromo-3-[2-(2,3,4,5-tetramethylphenyl)ethyl]-2-pyridinyl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 54491966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).