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

C27H36BrN3O2 — CID 23029323

IUPAC1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(Cc4ccccc4)C(=O)N3)CC2)c1
InChIInChI=1S/C27H36BrN3O2/c1-20(2)33-25-8-9-26(28)23(17-25)16-21-10-13-30(14-11-21)19-24-12-15-31(27(32)29-24)18-22-6-4-3-5-7-22/h3-9,17,20-21,24H,10-16,18-19H2,1-2H3,(H,29,32)
InChIKeyPNMFMZJAZVFDFL-UHFFFAOYSA-N
MW514.51 g/mol
LogP5.47
Rot. Bonds8

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

1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one (PubChem CID 23029323) has the molecular formula C27H36BrN3O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
PubChem CID23029323
Molecular FormulaC27H36BrN3O2
Molecular Weight514.51 g/mol
Exact Mass513.20
IUPAC Name1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
SMILESCC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(Cc4ccccc4)C(=O)N3)CC2)c1
InChIInChI=1S/C27H36BrN3O2/c1-20(2)33-25-8-9-26(28)23(17-25)16-21-10-13-30(14-11-21)19-24-12-15-31(27(32)29-24)18-22-6-4-3-5-7-22/h3-9,17,20-21,24H,10-16,18-19H2,1-2H3,(H,29,32)
InChIKeyPNMFMZJAZVFDFL-UHFFFAOYSA-N
XLogP5.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
The IUPAC name of 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one (CID 23029323) is 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one is CC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(Cc4ccccc4)C(=O)N3)CC2)c1.
What is the InChIKey of 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
The InChIKey is PNMFMZJAZVFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN3O2/c1-20(2)33-25-8-9-26(28)23(17-25)16-21-10-13-30(14-11-21)19-24-12-15-31(27(32)29-24)18-22-6-4-3-5-7-22/h3-9,17,20-21,24H,10-16,18-19H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one?
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one has a molecular weight of 514.51 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one is sourced from PubChem (CID 23029323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).