5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde

C26H30N2O4 — CID 167766018

IUPAC5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC(C3CCCCCN3C(=O)c3ccccc3)CC2)ccc1O
InChIInChI=1S/C26H30N2O4/c29-18-22-17-21(10-11-24(22)30)25(31)27-15-12-19(13-16-27)23-9-5-2-6-14-28(23)26(32)20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17-19,23,30H,2,5-6,9,12-16H2
InChIKeyMTYAJFZNCKTVQF-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.14
Rot. Bonds4

About 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde

5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde (PubChem CID 167766018) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde
PubChem CID167766018
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde
SMILESO=Cc1cc(C(=O)N2CCC(C3CCCCCN3C(=O)c3ccccc3)CC2)ccc1O
InChIInChI=1S/C26H30N2O4/c29-18-22-17-21(10-11-24(22)30)25(31)27-15-12-19(13-16-27)23-9-5-2-6-14-28(23)26(32)20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17-19,23,30H,2,5-6,9,12-16H2
InChIKeyMTYAJFZNCKTVQF-UHFFFAOYSA-N
XLogP4.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-amino-3-hydroxyphenyl)methanone
CID 102739427
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
phenyl-[(2R)-2-(1-quinoxalin-2-ylpiperidin-4-yl)azepan-1-yl]methanone
CID 95346656
2-(2-cyclopentylpyrrolidine-1-carbonyl)fluoren-9-one
CID 55906672
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde?
The IUPAC name of 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde (CID 167766018) is 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde is O=Cc1cc(C(=O)N2CCC(C3CCCCCN3C(=O)c3ccccc3)CC2)ccc1O.
What is the InChIKey of 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde?
The InChIKey is MTYAJFZNCKTVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c29-18-22-17-21(10-11-24(22)30)25(31)27-15-12-19(13-16-27)23-9-5-2-6-14-28(23)26(32)20-7-3-1-4-8-20/h1,3-4,7-8,10-11,17-19,23,30H,2,5-6,9,12-16H2.
What are the key properties of 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde?
5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde has a molecular weight of 434.54 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzoylazepan-2-yl)piperidine-1-carbonyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 167766018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).