5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile

C26H32N4O3 — CID 135285053

IUPAC5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCCc1ccc(-c2cc(C#N)c(N3CCN(C(=O)C(=O)COC)C(C)C3)nc2C(C)C)cc1
InChIInChI=1S/C26H32N4O3/c1-6-19-7-9-20(10-8-19)22-13-21(14-27)25(28-24(22)17(2)3)29-11-12-30(18(4)15-29)26(32)23(31)16-33-5/h7-10,13,17-18H,6,11-12,15-16H2,1-5H3
InChIKeyGKGSMKACZVIIQP-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.56
Rot. Bonds7

About 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile

5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 135285053) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
PubChem CID135285053
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCCc1ccc(-c2cc(C#N)c(N3CCN(C(=O)C(=O)COC)C(C)C3)nc2C(C)C)cc1
InChIInChI=1S/C26H32N4O3/c1-6-19-7-9-20(10-8-19)22-13-21(14-27)25(28-24(22)17(2)3)29-11-12-30(18(4)15-29)26(32)23(31)16-33-5/h7-10,13,17-18H,6,11-12,15-16H2,1-5H3
InChIKeyGKGSMKACZVIIQP-UHFFFAOYSA-N
XLogP3.56
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 71119143
2-[(3R)-3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-6-propan-2-yl-5-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 90301692
5-amino-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 71118547
2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-phenylmethoxy-6-propan-2-ylpyridine-3-carbonitrile
CID 71119102
2-[3-methyl-4-(2-methylfuran-3-carbonyl)piperazin-1-yl]-5-(3-methylphenyl)-6-propan-2-ylpyridine-3-carbonitrile
CID 71118558
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
5-hydroxy-2-[(3R)-4-(3-methoxypropanoyl)-3-propan-2-ylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 86728501
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile (CID 135285053) is 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile is CCc1ccc(-c2cc(C#N)c(N3CCN(C(=O)C(=O)COC)C(C)C3)nc2C(C)C)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is GKGSMKACZVIIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-6-19-7-9-20(10-8-19)22-13-21(14-27)25(28-24(22)17(2)3)29-11-12-30(18(4)15-29)26(32)23(31)16-33-5/h7-10,13,17-18H,6,11-12,15-16H2,1-5H3.
What are the key properties of 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 448.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-[4-(3-methoxy-2-oxopropanoyl)-3-methylpiperazin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 135285053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).