(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one

C24H30N4O2 — CID 95832139

IUPAC(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one
SMILESC[C@]1(C2CCN(C(=O)c3cnccn3)CC2)CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C24H30N4O2/c1-24(11-5-6-14-28(23(24)30)18-19-7-3-2-4-8-19)20-9-15-27(16-10-20)22(29)21-17-25-12-13-26-21/h2-4,7-8,12-13,17,20H,5-6,9-11,14-16,18H2,1H3/t24-/m1/s1
InChIKeyAUPOYZFJPFFSIR-XMMPIXPASA-N
MW406.53 g/mol
LogP3.55
Rot. Bonds4

About (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one

(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one (PubChem CID 95832139) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one
PubChem CID95832139
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one
SMILESC[C@]1(C2CCN(C(=O)c3cnccn3)CC2)CCCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C24H30N4O2/c1-24(11-5-6-14-28(23(24)30)18-19-7-3-2-4-8-19)20-9-15-27(16-10-20)22(29)21-17-25-12-13-26-21/h2-4,7-8,12-13,17,20H,5-6,9-11,14-16,18H2,1H3/t24-/m1/s1
InChIKeyAUPOYZFJPFFSIR-XMMPIXPASA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzyl-3-methyl-3-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]azepan-2-one
CID 95832138
1-benzyl-3-methyl-3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]azepan-2-one
CID 110261947
(3S)-3-methyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 92631297
3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 110261891
2-benzyl-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72853673
8-benzyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084159
3-methyl-1-(2-phenylethyl)-3-(1-propanoylpiperidin-4-yl)azepan-2-one
CID 110261979
[4-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 126436258
(5R)-2-[(3-methylphenyl)methyl]-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451541
8-benzyl-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110084297
3-methyl-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]-1-(2-phenylethyl)azepan-2-one
CID 110261956
[4-(2-phenoxyethyl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 53150710

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one?
The IUPAC name of (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one (CID 95832139) is (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one?
The canonical SMILES for (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one is C[C@]1(C2CCN(C(=O)c3cnccn3)CC2)CCCCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one?
The InChIKey is AUPOYZFJPFFSIR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H30N4O2/c1-24(11-5-6-14-28(23(24)30)18-19-7-3-2-4-8-19)20-9-15-27(16-10-20)22(29)21-17-25-12-13-26-21/h2-4,7-8,12-13,17,20H,5-6,9-11,14-16,18H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one?
(3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one has a molecular weight of 406.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-methyl-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]azepan-2-one is sourced from PubChem (CID 95832139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).