2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline

C27H32N6O3 — CID 144777651

IUPAC2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline
SMILESCCOCC=O.CN1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1
InChIInChI=1S/C23H24N6O.C4H8O2/c1-28-10-12-29(13-11-28)16-19-4-2-17-14-20(5-6-21(17)26-19)30-23-7-3-18(15-24-23)22-8-9-25-27-22;1-2-6-4-3-5/h2-9,14-15H,10-13,16H2,1H3,(H,25,27);3H,2,4H2,1H3
InChIKeyDKIGYKTUDONQIY-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.78
Rot. Bonds8

About 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline

2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline (PubChem CID 144777651) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline.

Molecular Properties

Compound Name2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline
PubChem CID144777651
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline
SMILESCCOCC=O.CN1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1
InChIInChI=1S/C23H24N6O.C4H8O2/c1-28-10-12-29(13-11-28)16-19-4-2-17-14-20(5-6-21(17)26-19)30-23-7-3-18(15-24-23)22-8-9-25-27-22;1-2-6-4-3-5/h2-9,14-15H,10-13,16H2,1H3,(H,25,27);3H,2,4H2,1H3
InChIKeyDKIGYKTUDONQIY-UHFFFAOYSA-N
XLogP3.78
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde
CID 144777673
1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde
CID 144777672
2-[methyl-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]amino]acetamide
CID 72950514
5-(1H-pyrazol-5-yl)-2-[6-(pyrrolidin-1-ylmethyl)naphthalen-2-yl]oxypyridine
CID 72950855
2-hydroxy-2-[4-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]piperazin-1-yl]acetaldehyde
CID 90024885
(3S)-3-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methylamino]pyrrolidin-2-one
CID 72950513
1-[4-[[5-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]-1H-indol-2-yl]methyl]piperazin-1-yl]ethanone
CID 72948594
2-(4-methoxybutan-2-yl)-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline
CID 90024499
3-[1-[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]ethyl]azetidin-3-ol
CID 90024796
(3S)-3-hydroxy-1-[1-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
CID 87055521
2-hydroxy-1-[(3R)-3-[methyl-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]amino]pyrrolidin-1-yl]ethanone
CID 87055602
9-[(6-ethoxyquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56749582

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline?
The IUPAC name of 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline (CID 144777651) is 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline.
What is the SMILES notation for 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline?
The canonical SMILES for 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline is CCOCC=O.CN1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1.
What is the InChIKey of 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline?
The InChIKey is DKIGYKTUDONQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O.C4H8O2/c1-28-10-12-29(13-11-28)16-19-4-2-17-14-20(5-6-21(17)26-19)30-23-7-3-18(15-24-23)22-8-9-25-27-22;1-2-6-4-3-5/h2-9,14-15H,10-13,16H2,1H3,(H,25,27);3H,2,4H2,1H3.
What are the key properties of 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline?
2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline has a molecular weight of 488.59 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyacetaldehyde;2-[(4-methylpiperazin-1-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinoline is sourced from PubChem (CID 144777651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).