1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

C24H28N4O2 — CID 172888203

IUPAC1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(N3CCCC3)ccn2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H28N4O2/c1-2-23(29)28-15-14-27(18-21(28)16-19-8-4-3-5-9-19)24(30)22-17-20(10-11-25-22)26-12-6-7-13-26/h2-5,8-11,17,21H,1,6-7,12-16,18H2/t21-/m0/s1
InChIKeyLYECOIQEILLDCE-NRFANRHFSA-N
MW404.51 g/mol
LogP2.76
Rot. Bonds5

About 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 172888203) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID172888203
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cc(N3CCCC3)ccn2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H28N4O2/c1-2-23(29)28-15-14-27(18-21(28)16-19-8-4-3-5-9-19)24(30)22-17-20(10-11-25-22)26-12-6-7-13-26/h2-5,8-11,17,21H,1,6-7,12-16,18H2/t21-/m0/s1
InChIKeyLYECOIQEILLDCE-NRFANRHFSA-N
XLogP2.76
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172888204
pyrrolidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 10776780
(4-piperidin-1-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109203615
piperidin-1-yl-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203804
furan-2-yl-[4-[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]piperazin-1-yl]methanone
CID 109203676
(3-methylpiperidin-1-yl)-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203878
4-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
CID 109208886
(4-benzylpiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)-2-pyridinyl]methanone
CID 109205317
[4-(4-benzylpiperidin-1-yl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205137
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109215155
1-[4-[4-(azepan-1-yl)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209058
(4-pyridin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203865

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 172888203) is 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cc(N3CCCC3)ccn2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LYECOIQEILLDCE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-2-23(29)28-15-14-27(18-21(28)16-19-8-4-3-5-9-19)24(30)22-17-20(10-11-25-22)26-12-6-7-13-26/h2-5,8-11,17,21H,1,6-7,12-16,18H2/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 404.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172888203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).