2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol

C23H28N4O3 — CID 72546880

IUPAC2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol
SMILESCOc1cccnc1N1CCN(CCCCOc2ccc3cccc(O)c3n2)CC1
InChIInChI=1S/C23H28N4O3/c1-29-20-8-5-11-24-23(20)27-15-13-26(14-16-27)12-2-3-17-30-21-10-9-18-6-4-7-19(28)22(18)25-21/h4-11,28H,2-3,12-17H2,1H3
InChIKeyNEMISAZZFIQSBX-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.33
Rot. Bonds8

About 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol

2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol (PubChem CID 72546880) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol.

Molecular Properties

Compound Name2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol
PubChem CID72546880
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol
SMILESCOc1cccnc1N1CCN(CCCCOc2ccc3cccc(O)c3n2)CC1
InChIInChI=1S/C23H28N4O3/c1-29-20-8-5-11-24-23(20)27-15-13-26(14-16-27)12-2-3-17-30-21-10-9-18-6-4-7-19(28)22(18)25-21/h4-11,28H,2-3,12-17H2,1H3
InChIKeyNEMISAZZFIQSBX-UHFFFAOYSA-N
XLogP3.33
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol?
The IUPAC name of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol (CID 72546880) is 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol.
What is the SMILES notation for 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol?
The canonical SMILES for 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol is COc1cccnc1N1CCN(CCCCOc2ccc3cccc(O)c3n2)CC1.
What is the InChIKey of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol?
The InChIKey is NEMISAZZFIQSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-29-20-8-5-11-24-23(20)27-15-13-26(14-16-27)12-2-3-17-30-21-10-9-18-6-4-7-19(28)22(18)25-21/h4-11,28H,2-3,12-17H2,1H3.
What are the key properties of 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol?
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol has a molecular weight of 408.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol is sourced from PubChem (CID 72546880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).