1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile

C18H28N4O2 — CID 97342797

IUPAC1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC(C)N1CCC[C@H](N2CCN(C(=O)C3(C#N)CCC3)CC2)C1=O
InChIInChI=1S/C18H28N4O2/c1-14(2)22-8-3-5-15(16(22)23)20-9-11-21(12-10-20)17(24)18(13-19)6-4-7-18/h14-15H,3-12H2,1-2H3/t15-/m0/s1
InChIKeyQALVFBVVJWHGPJ-HNNXBMFYSA-N
MW332.45 g/mol
LogP1.22
Rot. Bonds3

About 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile

1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 97342797) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile
PubChem CID97342797
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC(C)N1CCC[C@H](N2CCN(C(=O)C3(C#N)CCC3)CC2)C1=O
InChIInChI=1S/C18H28N4O2/c1-14(2)22-8-3-5-15(16(22)23)20-9-11-21(12-10-20)17(24)18(13-19)6-4-7-18/h14-15H,3-12H2,1-2H3/t15-/m0/s1
InChIKeyQALVFBVVJWHGPJ-HNNXBMFYSA-N
XLogP1.22
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile (CID 97342797) is 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile is CC(C)N1CCC[C@H](N2CCN(C(=O)C3(C#N)CCC3)CC2)C1=O.
What is the InChIKey of 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is QALVFBVVJWHGPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14(2)22-8-3-5-15(16(22)23)20-9-11-21(12-10-20)17(24)18(13-19)6-4-7-18/h14-15H,3-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile?
1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 332.45 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperazine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 97342797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).