(E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one

C23H32N4O2 — CID 45176071

IUPAC(E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H32N4O2/c1-18(2)6-7-21(28)26-11-8-23(9-12-26)17-19(23)22(29)27-15-13-25(14-16-27)20-5-3-4-10-24-20/h3-7,10,18-19H,8-9,11-17H2,1-2H3/b7-6+
InChIKeyCPHLPXMWPNNSFV-VOTSOKGWSA-N
MW396.54 g/mol
LogP2.57
Rot. Bonds4

About (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one

(E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one (PubChem CID 45176071) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one
PubChem CID45176071
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name(E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one
SMILESCC(C)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H32N4O2/c1-18(2)6-7-21(28)26-11-8-23(9-12-26)17-19(23)22(29)27-15-13-25(14-16-27)20-5-3-4-10-24-20/h3-7,10,18-19H,8-9,11-17H2,1-2H3/b7-6+
InChIKeyCPHLPXMWPNNSFV-VOTSOKGWSA-N
XLogP2.57
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-phenoxy-1-[(2R)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 26349857
3-phenyl-1-[(2R)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 42430237
3-(4-methylphenyl)-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 45176521
3-phenoxy-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]propan-1-one
CID 45193412
(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
[2-(morpholine-4-carbonyl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109133323
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one (CID 45176071) is (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one is CC(C)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one?
The InChIKey is CPHLPXMWPNNSFV-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-18(2)6-7-21(28)26-11-8-23(9-12-26)17-19(23)22(29)27-15-13-25(14-16-27)20-5-3-4-10-24-20/h3-7,10,18-19H,8-9,11-17H2,1-2H3/b7-6+.
What are the key properties of (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one?
(E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one has a molecular weight of 396.54 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]pent-2-en-1-one is sourced from PubChem (CID 45176071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).