6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde

C18H23N3O2 — CID 165399853

IUPAC6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde
SMILESCN1CCN(CCCOc2ccc3nccc(C=O)c3c2)CC1
InChIInChI=1S/C18H23N3O2/c1-20-8-10-21(11-9-20)7-2-12-23-16-3-4-18-17(13-16)15(14-22)5-6-19-18/h3-6,13-14H,2,7-12H2,1H3
InChIKeyVFRKUWVVRPAVFV-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.06
Rot. Bonds6

About 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde

6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde (PubChem CID 165399853) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde.

Molecular Properties

Compound Name6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde
PubChem CID165399853
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde
SMILESCN1CCN(CCCOc2ccc3nccc(C=O)c3c2)CC1
InChIInChI=1S/C18H23N3O2/c1-20-8-10-21(11-9-20)7-2-12-23-16-3-4-18-17(13-16)15(14-22)5-6-19-18/h3-6,13-14H,2,7-12H2,1H3
InChIKeyVFRKUWVVRPAVFV-UHFFFAOYSA-N
XLogP2.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-butoxyquinoline-4-carbaldehyde
CID 178020180
4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 89241691
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
tert-butyl 4-[5-[6-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propoxy]quinolin-4-yl]-5-oxopentyl]piperazine-1-carboxylate
CID 168724013
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
5-[2-(4-methylpiperazin-1-yl)ethoxy]pyridine-2-carbaldehyde
CID 82892009
3-methoxy-2-[4-(4-methylpiperazin-1-yl)butoxy]benzaldehyde;oxalic acid
CID 2951012
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carboxamide
CID 177064082
1-(6-methoxyquinolin-4-yl)-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanol
CID 22386516
1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905
6-[3-[4-(5-oxopentanoyl)piperazin-1-yl]propoxy]-N-(2-oxo-2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 139406838
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[(E)-2-(4-methylquinolin-6-yl)ethenyl]phenoxy]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177034282

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde?
The IUPAC name of 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde (CID 165399853) is 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde.
What is the SMILES notation for 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde?
The canonical SMILES for 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde is CN1CCN(CCCOc2ccc3nccc(C=O)c3c2)CC1.
What is the InChIKey of 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde?
The InChIKey is VFRKUWVVRPAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-20-8-10-21(11-9-20)7-2-12-23-16-3-4-18-17(13-16)15(14-22)5-6-19-18/h3-6,13-14H,2,7-12H2,1H3.
What are the key properties of 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde?
6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde has a molecular weight of 313.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde is sourced from PubChem (CID 165399853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).