2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde

C22H22ClN3O2 — CID 89350814

IUPAC2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde
SMILESCc1c(Cl)cccc1Nc1ncc(C2CN(C=O)CCO2)c2c(C)cccc12
InChIInChI=1S/C22H22ClN3O2/c1-14-5-3-6-16-21(14)17(20-12-26(13-27)9-10-28-20)11-24-22(16)25-19-8-4-7-18(23)15(19)2/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyFBALIDGIGCKJQZ-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.78
Rot. Bonds4

About 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde

2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde (PubChem CID 89350814) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde
PubChem CID89350814
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde
SMILESCc1c(Cl)cccc1Nc1ncc(C2CN(C=O)CCO2)c2c(C)cccc12
InChIInChI=1S/C22H22ClN3O2/c1-14-5-3-6-16-21(14)17(20-12-26(13-27)9-10-28-20)11-24-22(16)25-19-8-4-7-18(23)15(19)2/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,24,25)
InChIKeyFBALIDGIGCKJQZ-UHFFFAOYSA-N
XLogP4.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
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 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde (CID 89350814) is 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde is Cc1c(Cl)cccc1Nc1ncc(C2CN(C=O)CCO2)c2c(C)cccc12.
What is the InChIKey of 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
The InChIKey is FBALIDGIGCKJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-14-5-3-6-16-21(14)17(20-12-26(13-27)9-10-28-20)11-24-22(16)25-19-8-4-7-18(23)15(19)2/h3-8,11,13,20H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde?
2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde has a molecular weight of 395.89 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylanilino)-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde is sourced from PubChem (CID 89350814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).