1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one

C25H31N3O6 — CID 122489036

IUPAC1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
SMILESCC1=C(N2CCCN(C3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O
InChIInChI=1S/C25H31N3O6/c1-15-18(4-5-19-20(15)13-33-24(19)31)22(29)12-26-10-6-17(7-11-26)27-8-3-9-28(25(27)32)21-14-34-23(30)16(21)2/h4-5,17,22,29H,3,6-14H2,1-2H3/t22-/m0/s1
InChIKeyGRUMWHOVWSLTBH-QFIPXVFZSA-N
MW469.54 g/mol
LogP2.12
Rot. Bonds5

About 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one

1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one (PubChem CID 122489036) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
PubChem CID122489036
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one
SMILESCC1=C(N2CCCN(C3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O
InChIInChI=1S/C25H31N3O6/c1-15-18(4-5-19-20(15)13-33-24(19)31)22(29)12-26-10-6-17(7-11-26)27-8-3-9-28(25(27)32)21-14-34-23(30)16(21)2/h4-5,17,22,29H,3,6-14H2,1-2H3/t22-/m0/s1
InChIKeyGRUMWHOVWSLTBH-QFIPXVFZSA-N
XLogP2.12
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one (CID 122489036) is 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one is CC1=C(N2CCCN(C3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O.
What is the InChIKey of 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one?
The InChIKey is GRUMWHOVWSLTBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-15-18(4-5-19-20(15)13-33-24(19)31)22(29)12-26-10-6-17(7-11-26)27-8-3-9-28(25(27)32)21-14-34-23(30)16(21)2/h4-5,17,22,29H,3,6-14H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one?
1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one has a molecular weight of 469.54 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]-3-(4-methyl-5-oxo-2H-furan-3-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 122489036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).