4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline

C27H26N4O — CID 73345798

IUPAC4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
SMILESC=CCOc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H26N4O/c1-2-19-32-22-12-10-21(11-13-22)30-15-17-31(18-16-30)27-20-26(25-9-5-6-14-28-25)29-24-8-4-3-7-23(24)27/h2-14,20H,1,15-19H2
InChIKeyORIRHPVKIBSZNT-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.19
Rot. Bonds6

About 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline

4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline (PubChem CID 73345798) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
PubChem CID73345798
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
SMILESC=CCOc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H26N4O/c1-2-19-32-22-12-10-21(11-13-22)30-15-17-31(18-16-30)27-20-26(25-9-5-6-14-28-25)29-24-8-4-3-7-23(24)27/h2-14,20H,1,15-19H2
InChIKeyORIRHPVKIBSZNT-UHFFFAOYSA-N
XLogP5.19
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
The IUPAC name of 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline (CID 73345798) is 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline.
What is the SMILES notation for 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
The canonical SMILES for 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline is C=CCOc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
The InChIKey is ORIRHPVKIBSZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-2-19-32-22-12-10-21(11-13-22)30-15-17-31(18-16-30)27-20-26(25-9-5-6-14-28-25)29-24-8-4-3-7-23(24)27/h2-14,20H,1,15-19H2.
What are the key properties of 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline has a molecular weight of 422.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline is sourced from PubChem (CID 73345798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).