1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde

C24H23ClN2O2 — CID 175122744

IUPAC1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde
SMILESO=CC1(N2CCC(Oc3ccc(-c4ccc5cnc(Cl)cc5c4)cc3)CC2)CC1
InChIInChI=1S/C24H23ClN2O2/c25-23-14-20-13-18(1-2-19(20)15-26-23)17-3-5-21(6-4-17)29-22-7-11-27(12-8-22)24(16-28)9-10-24/h1-6,13-16,22H,7-12H2
InChIKeyRRZZUIMLFCYMCT-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde

1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde (PubChem CID 175122744) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde
PubChem CID175122744
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde
SMILESO=CC1(N2CCC(Oc3ccc(-c4ccc5cnc(Cl)cc5c4)cc3)CC2)CC1
InChIInChI=1S/C24H23ClN2O2/c25-23-14-20-13-18(1-2-19(20)15-26-23)17-3-5-21(6-4-17)29-22-7-11-27(12-8-22)24(16-28)9-10-24/h1-6,13-16,22H,7-12H2
InChIKeyRRZZUIMLFCYMCT-UHFFFAOYSA-N
XLogP5.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde (CID 175122744) is 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde is O=CC1(N2CCC(Oc3ccc(-c4ccc5cnc(Cl)cc5c4)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde?
The InChIKey is RRZZUIMLFCYMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c25-23-14-20-13-18(1-2-19(20)15-26-23)17-3-5-21(6-4-17)29-22-7-11-27(12-8-22)24(16-28)9-10-24/h1-6,13-16,22H,7-12H2.
What are the key properties of 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde?
1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde has a molecular weight of 406.91 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloroisoquinolin-6-yl)phenoxy]piperidin-1-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 175122744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).