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

C25H31BrN2O2 — CID 23029624

IUPAC3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3Cc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C25H31BrN2O2/c1-17(2)30-22-7-8-23(26)20(15-22)13-18-9-11-28(12-10-18)16-21-14-19-5-3-4-6-24(19)27-25(21)29/h3-8,15,17-18,21H,9-14,16H2,1-2H3,(H,27,29)
InChIKeyIZULPGBUBDBFIU-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.30
Rot. Bonds6

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

3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 23029624) has the molecular formula C25H31BrN2O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID23029624
Molecular FormulaC25H31BrN2O2
Molecular Weight471.44 g/mol
Exact Mass470.16
IUPAC Name3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3Cc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C25H31BrN2O2/c1-17(2)30-22-7-8-23(26)20(15-22)13-18-9-11-28(12-10-18)16-21-14-19-5-3-4-6-24(19)27-25(21)29/h3-8,15,17-18,21H,9-14,16H2,1-2H3,(H,27,29)
InChIKeyIZULPGBUBDBFIU-UHFFFAOYSA-N
XLogP5.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 23029624) is 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one is CC(C)Oc1ccc(Br)c(CC2CCN(CC3Cc4ccccc4NC3=O)CC2)c1.
What is the InChIKey of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IZULPGBUBDBFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O2/c1-17(2)30-22-7-8-23(26)20(15-22)13-18-9-11-28(12-10-18)16-21-14-19-5-3-4-6-24(19)27-25(21)29/h3-8,15,17-18,21H,9-14,16H2,1-2H3,(H,27,29).
What are the key properties of 3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one?
3-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 471.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 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]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 23029624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).