1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

C23H27N3O3 — CID 172888204

IUPAC1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cncc(OC(C)C)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H27N3O3/c1-4-22(27)26-11-10-25(16-20(26)12-18-8-6-5-7-9-18)23(28)19-13-21(15-24-14-19)29-17(2)3/h4-9,13-15,17,20H,1,10-12,16H2,2-3H3/t20-/m0/s1
InChIKeyBAABVXBIQDIWAV-FQEVSTJZSA-N
MW393.49 g/mol
LogP2.95
Rot. Bonds6

About 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 172888204) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID172888204
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2cncc(OC(C)C)c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H27N3O3/c1-4-22(27)26-11-10-25(16-20(26)12-18-8-6-5-7-9-18)23(28)19-13-21(15-24-14-19)29-17(2)3/h4-9,13-15,17,20H,1,10-12,16H2,2-3H3/t20-/m0/s1
InChIKeyBAABVXBIQDIWAV-FQEVSTJZSA-N
XLogP2.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-ethyl-4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172889777
1-[(2S)-2-benzyl-4-(4-pyrrolidin-1-ylpyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172888203
N-[4,4-difluoro-1-(5-propan-2-yloxypyridine-3-carbonyl)piperidin-3-yl]prop-2-enamide
CID 172887608
1-[3-benzyl-4-(1-pyrazin-2-ylcyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172887397
1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172895728
morpholin-4-yl-(5-propan-2-yloxy-3-pyridinyl)methanone
CID 53013984
4-[(3S)-4-acetyl-3-benzylpiperazine-1-carbonyl]benzenesulfonamide
CID 134158397
1-(5-propan-2-yloxy-3-pyridinyl)prop-2-en-1-one
CID 103453607
4-phenyl-1-(5-propan-2-yloxy-3-pyridinyl)butan-1-one
CID 105124809
4-[5-[benzyl(propan-2-yl)amino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230766
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
CID 166598099

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 172888204) is 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2cncc(OC(C)C)c2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BAABVXBIQDIWAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-22(27)26-11-10-25(16-20(26)12-18-8-6-5-7-9-18)23(28)19-13-21(15-24-14-19)29-17(2)3/h4-9,13-15,17,20H,1,10-12,16H2,2-3H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 393.49 g/mol, XLogP of 2.95, 6 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-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172888204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).