4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde

C25H28N2O3 — CID 142990369

IUPAC4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde
SMILESCC(C)Oc1ccc(-c2cccc3c(OC4CCCN(C=O)CC4)ccnc23)cc1
InChIInChI=1S/C25H28N2O3/c1-18(2)29-21-10-8-19(9-11-21)22-6-3-7-23-24(12-14-26-25(22)23)30-20-5-4-15-27(17-28)16-13-20/h3,6-12,14,17-18,20H,4-5,13,15-16H2,1-2H3
InChIKeySAJJTIAGRQBWQR-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.08
Rot. Bonds6

About 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde

4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde (PubChem CID 142990369) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde
PubChem CID142990369
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde
SMILESCC(C)Oc1ccc(-c2cccc3c(OC4CCCN(C=O)CC4)ccnc23)cc1
InChIInChI=1S/C25H28N2O3/c1-18(2)29-21-10-8-19(9-11-21)22-6-3-7-23-24(12-14-26-25(22)23)30-20-5-4-15-27(17-28)16-13-20/h3,6-12,14,17-18,20H,4-5,13,15-16H2,1-2H3
InChIKeySAJJTIAGRQBWQR-UHFFFAOYSA-N
XLogP5.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde
CID 145214187
4-cyclohexyloxyquinolin-8-amine
CID 83061131
8-methyl-4-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]oxyquinoline
CID 58948337
4-[1-[fluoro(phenyl)methyl]piperidin-4-yl]oxy-8-(trifluoromethyl)quinoline
CID 58948367
4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-8-methylquinoline
CID 58948339
4-(4-propan-2-ylcyclohexyl)oxyquinoline
CID 155416383
4-propan-2-yloxyquinolin-8-amine
CID 83060477
(4-propan-2-yloxyphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558657
5-[4-[8-(2,5-difluoro-4-methylsulfinylphenyl)quinolin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 142990428
4-[4-[5-(3-cyclopentyl-2-oxo-3-pyridin-2-ylpropyl)-1H-indazol-3-yl]phenoxy]piperidine-1-carbaldehyde
CID 159193812
8-[2-(3-methoxypiperidin-1-yl)-4-pyridinyl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123724651
N-[[2-(4-propan-2-yloxyphenyl)phenyl]methyl]cyclopropanamine
CID 61034453

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde?
The IUPAC name of 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde (CID 142990369) is 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde.
What is the SMILES notation for 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde?
The canonical SMILES for 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde is CC(C)Oc1ccc(-c2cccc3c(OC4CCCN(C=O)CC4)ccnc23)cc1.
What is the InChIKey of 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde?
The InChIKey is SAJJTIAGRQBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18(2)29-21-10-8-19(9-11-21)22-6-3-7-23-24(12-14-26-25(22)23)30-20-5-4-15-27(17-28)16-13-20/h3,6-12,14,17-18,20H,4-5,13,15-16H2,1-2H3.
What are the key properties of 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde?
4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde has a molecular weight of 404.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxyazepane-1-carbaldehyde is sourced from PubChem (CID 142990369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).