2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide

C23H24ClN3O2 — CID 169408361

IUPAC2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12
InChIInChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)
InChIKeyMIPAPSMIEZDAGL-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.54
Rot. Bonds7

About 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide

2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide (PubChem CID 169408361) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide
PubChem CID169408361
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12
InChIInChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)
InChIKeyMIPAPSMIEZDAGL-UHFFFAOYSA-N
XLogP4.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide (CID 169408361) is 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide is O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(OCCN3CCCC3)ccc12.
What is the InChIKey of 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide?
The InChIKey is MIPAPSMIEZDAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28).
What are the key properties of 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide?
2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide has a molecular weight of 409.92 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]acetamide is sourced from PubChem (CID 169408361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).