2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline

C25H33BrN2O — CID 23029582

IUPAC2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3CCc4ccccc4N3)CC2)c1
InChIInChI=1S/C25H33BrN2O/c1-18(2)29-23-9-10-24(26)21(16-23)15-19-11-13-28(14-12-19)17-22-8-7-20-5-3-4-6-25(20)27-22/h3-6,9-10,16,18-19,22,27H,7-8,11-15,17H2,1-2H3
InChIKeyDRRFMEZQIAZVKE-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.92
Rot. Bonds6

About 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline

2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 23029582) has the molecular formula C25H33BrN2O and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline
PubChem CID23029582
Molecular FormulaC25H33BrN2O
Molecular Weight457.46 g/mol
Exact Mass456.18
IUPAC Name2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3CCc4ccccc4N3)CC2)c1
InChIInChI=1S/C25H33BrN2O/c1-18(2)29-23-9-10-24(26)21(16-23)15-19-11-13-28(14-12-19)17-22-8-7-20-5-3-4-6-25(20)27-22/h3-6,9-10,16,18-19,22,27H,7-8,11-15,17H2,1-2H3
InChIKeyDRRFMEZQIAZVKE-UHFFFAOYSA-N
XLogP5.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline (CID 23029582) is 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline is CC(C)Oc1ccc(Br)c(CC2CCN(CC3CCc4ccccc4N3)CC2)c1.
What is the InChIKey of 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is DRRFMEZQIAZVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O/c1-18(2)29-23-9-10-24(26)21(16-23)15-19-11-13-28(14-12-19)17-22-8-7-20-5-3-4-6-25(20)27-22/h3-6,9-10,16,18-19,22,27H,7-8,11-15,17H2,1-2H3.
What are the key properties of 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline?
2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 457.46 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 23029582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).