1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde

C27H33N3O2 — CID 145214187

IUPAC1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde
SMILESCN1CCCC1.Cc1c(-c2ccc(OC3CCN(C=O)CC3)cc2)ccc2cccnc12
InChIInChI=1S/C22H22N2O2.C5H11N/c1-16-21(9-6-18-3-2-12-23-22(16)18)17-4-7-19(8-5-17)26-20-10-13-24(15-25)14-11-20;1-6-4-2-3-5-6/h2-9,12,15,20H,10-11,13-14H2,1H3;2-5H2,1H3
InChIKeyWBSGCODRFOORHL-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.92
Rot. Bonds4

About 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde

1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde (PubChem CID 145214187) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde
PubChem CID145214187
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde
SMILESCN1CCCC1.Cc1c(-c2ccc(OC3CCN(C=O)CC3)cc2)ccc2cccnc12
InChIInChI=1S/C22H22N2O2.C5H11N/c1-16-21(9-6-18-3-2-12-23-22(16)18)17-4-7-19(8-5-17)26-20-10-13-24(15-25)14-11-20;1-6-4-2-3-5-6/h2-9,12,15,20H,10-11,13-14H2,1H3;2-5H2,1H3
InChIKeyWBSGCODRFOORHL-UHFFFAOYSA-N
XLogP4.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde?
The IUPAC name of 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde (CID 145214187) is 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde.
What is the SMILES notation for 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde?
The canonical SMILES for 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde is CN1CCCC1.Cc1c(-c2ccc(OC3CCN(C=O)CC3)cc2)ccc2cccnc12.
What is the InChIKey of 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde?
The InChIKey is WBSGCODRFOORHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2.C5H11N/c1-16-21(9-6-18-3-2-12-23-22(16)18)17-4-7-19(8-5-17)26-20-10-13-24(15-25)14-11-20;1-6-4-2-3-5-6/h2-9,12,15,20H,10-11,13-14H2,1H3;2-5H2,1H3.
What are the key properties of 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde?
1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde has a molecular weight of 431.58 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde is sourced from PubChem (CID 145214187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).