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

C26H35BrN2O — CID 23029522

IUPAC3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3Cc4ccccc4N(C)C3)CC2)c1
InChIInChI=1S/C26H35BrN2O/c1-19(2)30-24-8-9-25(27)23(16-24)14-20-10-12-29(13-11-20)18-21-15-22-6-4-5-7-26(22)28(3)17-21/h4-9,16,19-21H,10-15,17-18H2,1-3H3
InChIKeyMCNACBRQOHEFIO-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.80
Rot. Bonds6

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

3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline (PubChem CID 23029522) has the molecular formula C26H35BrN2O and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline
PubChem CID23029522
Molecular FormulaC26H35BrN2O
Molecular Weight471.48 g/mol
Exact Mass470.19
IUPAC Name3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3Cc4ccccc4N(C)C3)CC2)c1
InChIInChI=1S/C26H35BrN2O/c1-19(2)30-24-8-9-25(27)23(16-24)14-20-10-12-29(13-11-20)18-21-15-22-6-4-5-7-26(22)28(3)17-21/h4-9,16,19-21H,10-15,17-18H2,1-3H3
InChIKeyMCNACBRQOHEFIO-UHFFFAOYSA-N
XLogP5.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline with MolForge

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Related Compounds

2-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,2,3,4-tetrahydroquinoline
CID 23029582
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 23029624
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine
CID 12968882
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 23029394
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23029393
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
CID 23029026
1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 23028959
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
methyl 3-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 23029234
3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
CID 10115412
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029222
1-[4-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]-3-ethylurea
CID 23030127

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline (CID 23029522) is 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline is CC(C)Oc1ccc(Br)c(CC2CCN(CC3Cc4ccccc4N(C)C3)CC2)c1.
What is the InChIKey of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is MCNACBRQOHEFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O/c1-19(2)30-24-8-9-25(27)23(16-24)14-20-10-12-29(13-11-20)18-21-15-22-6-4-5-7-26(22)28(3)17-21/h4-9,16,19-21H,10-15,17-18H2,1-3H3.
What are the key properties of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline?
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 471.48 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 23029522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).