1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C26H32N4O3 — CID 110556763

IUPAC1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N2CCN(c3ccccn3)CC2)C1=O
InChIInChI=1S/C26H32N4O3/c1-3-4-5-8-15-30-25(31)23(20-10-12-21(33-2)13-11-20)24(26(30)32)29-18-16-28(17-19-29)22-9-6-7-14-27-22/h6-7,9-14H,3-5,8,15-19H2,1-2H3
InChIKeyFLKSQSVMQZXGGQ-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.57
Rot. Bonds9

About 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110556763) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110556763
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N2CCN(c3ccccn3)CC2)C1=O
InChIInChI=1S/C26H32N4O3/c1-3-4-5-8-15-30-25(31)23(20-10-12-21(33-2)13-11-20)24(26(30)32)29-18-16-28(17-19-29)22-9-6-7-14-27-22/h6-7,9-14H,3-5,8,15-19H2,1-2H3
InChIKeyFLKSQSVMQZXGGQ-UHFFFAOYSA-N
XLogP3.57
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556282
1-ethyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556321
3-(4-ethoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110546585
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
1-(2-methoxyethyl)-3-(4-propoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110576788
3-(4-methoxyphenyl)-4-morpholin-4-yl-1-octylpyrrole-2,5-dione
CID 110556960
1-hexyl-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559978
1-butyl-3-(4-methoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110556246
3-(4-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-hexylpyrrole-2,5-dione
CID 110547019
3-(4-ethylpiperazin-1-yl)-1-octyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577182
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943
3-(4-methoxyphenyl)-4-piperidin-1-yl-1-propylpyrrole-2,5-dione
CID 110556267

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110556763) is 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is CCCCCCN1C(=O)C(c2ccc(OC)cc2)=C(N2CCN(c3ccccn3)CC2)C1=O.
What is the InChIKey of 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is FLKSQSVMQZXGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-3-4-5-8-15-30-25(31)23(20-10-12-21(33-2)13-11-20)24(26(30)32)29-18-16-28(17-19-29)22-9-6-7-14-27-22/h6-7,9-14H,3-5,8,15-19H2,1-2H3.
What are the key properties of 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 448.57 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110556763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).