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

C24H21N5O2 — CID 73347281

IUPAC4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C24H21N5O2/c30-29(31)19-10-8-18(9-11-19)27-13-15-28(16-14-27)24-17-23(22-7-3-4-12-25-22)26-21-6-2-1-5-20(21)24/h1-12,17H,13-16H2
InChIKeyHJHAKSODAODVOI-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.53
Rot. Bonds4

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

4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline (PubChem CID 73347281) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
PubChem CID73347281
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C24H21N5O2/c30-29(31)19-10-8-18(9-11-19)27-13-15-28(16-14-27)24-17-23(22-7-3-4-12-25-22)26-21-6-2-1-5-20(21)24/h1-12,17H,13-16H2
InChIKeyHJHAKSODAODVOI-UHFFFAOYSA-N
XLogP4.53
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
The IUPAC name of 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline (CID 73347281) is 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline.
What is the SMILES notation for 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
The canonical SMILES for 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline is O=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
The InChIKey is HJHAKSODAODVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c30-29(31)19-10-8-18(9-11-19)27-13-15-28(16-14-27)24-17-23(22-7-3-4-12-25-22)26-21-6-2-1-5-20(21)24/h1-12,17H,13-16H2.
What are the key properties of 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline?
4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline has a molecular weight of 411.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline is sourced from PubChem (CID 73347281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).