3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C33H35N5O2 — CID 10152760

IUPAC3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(C)c1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIInChI=1S/C33H35N5O2/c1-3-22(2)29-32(39)36-31(30(35-29)24-9-5-4-6-10-24)25-15-13-23(14-16-25)21-37-19-17-26(18-20-37)38-28-12-8-7-11-27(28)34-33(38)40/h4-16,22,26H,3,17-21H2,1-2H3,(H,34,40)(H,36,39)
InChIKeyCROIFEYJWRGEQT-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.10
Rot. Bonds7

About 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10152760) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10152760
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(C)c1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIInChI=1S/C33H35N5O2/c1-3-22(2)29-32(39)36-31(30(35-29)24-9-5-4-6-10-24)25-15-13-23(14-16-25)21-37-19-17-26(18-20-37)38-28-12-8-7-11-27(28)34-33(38)40/h4-16,22,26H,3,17-21H2,1-2H3,(H,34,40)(H,36,39)
InChIKeyCROIFEYJWRGEQT-UHFFFAOYSA-N
XLogP6.10
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10152760) is 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCC(C)c1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O.
What is the InChIKey of 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CROIFEYJWRGEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-3-22(2)29-32(39)36-31(30(35-29)24-9-5-4-6-10-24)25-15-13-23(14-16-25)21-37-19-17-26(18-20-37)38-28-12-8-7-11-27(28)34-33(38)40/h4-16,22,26H,3,17-21H2,1-2H3,(H,34,40)(H,36,39).
What are the key properties of 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 533.68 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(5-butan-2-yl-6-oxo-3-phenyl-1H-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 10152760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).