2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde

C25H25N5O3 — CID 90024885

IUPAC2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde
SMILESO=CC(O)N1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cc4)ccc3n2)CC1
InChIInChI=1S/C25H25N5O3/c31-17-25(32)30-13-11-29(12-14-30)16-20-4-1-19-15-22(7-8-23(19)27-20)33-21-5-2-18(3-6-21)24-9-10-26-28-24/h1-10,15,17,25,32H,11-14,16H2,(H,26,28)
InChIKeyNGLMNGYXHPFQFD-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.05
Rot. Bonds7

About 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde

2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde (PubChem CID 90024885) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde
PubChem CID90024885
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde
SMILESO=CC(O)N1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cc4)ccc3n2)CC1
InChIInChI=1S/C25H25N5O3/c31-17-25(32)30-13-11-29(12-14-30)16-20-4-1-19-15-22(7-8-23(19)27-20)33-21-5-2-18(3-6-21)24-9-10-26-28-24/h1-10,15,17,25,32H,11-14,16H2,(H,26,28)
InChIKeyNGLMNGYXHPFQFD-UHFFFAOYSA-N
XLogP3.05
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde (CID 90024885) is 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde is O=CC(O)N1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cc4)ccc3n2)CC1.
What is the InChIKey of 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde?
The InChIKey is NGLMNGYXHPFQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-17-25(32)30-13-11-29(12-14-30)16-20-4-1-19-15-22(7-8-23(19)27-20)33-21-5-2-18(3-6-21)24-9-10-26-28-24/h1-10,15,17,25,32H,11-14,16H2,(H,26,28).
What are the key properties of 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde?
2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde has a molecular weight of 443.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 90024885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).