3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide

C25H26N4O2 — CID 156555723

IUPAC3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)NCCN2CCOCC2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C25H26N4O2/c1-18-6-7-20(25(30)27-10-11-29-12-14-31-15-13-29)16-19(18)8-9-21-17-28-24(26)23-5-3-2-4-22(21)23/h2-7,16-17H,10-15H2,1H3,(H2,26,28)(H,27,30)
InChIKeyIEOJANIIGGFDGI-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.59
Rot. Bonds4

About 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide

3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 156555723) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID156555723
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)NCCN2CCOCC2)cc1C#Cc1cnc(N)c2ccccc12
InChIInChI=1S/C25H26N4O2/c1-18-6-7-20(25(30)27-10-11-29-12-14-31-15-13-29)16-19(18)8-9-21-17-28-24(26)23-5-3-2-4-22(21)23/h2-7,16-17H,10-15H2,1H3,(H2,26,28)(H,27,30)
InChIKeyIEOJANIIGGFDGI-UHFFFAOYSA-N
XLogP2.59
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 17226356
3-iodo-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 134052243
2-amino-N-(2-morpholin-4-ylethyl)quinazoline-7-carboxamide
CID 143569714
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
6-methyl-N-(2-morpholin-4-ylethyl)naphthalene-2-carboxamide
CID 142825868
6-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 121495695
3-(2-methylquinolin-4-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 118779645
N-(2-morpholin-4-ylethyl)-6-oxo-5H-phenanthridine-3-carboxamide
CID 10132635
2-N-(2,6-dimethylphenyl)-4-N-(2-morpholin-4-ylethyl)pyridine-2,4-dicarboxamide
CID 109083750
2-amino-6-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 16793479
4-isoquinolin-1-yl-N-(2-morpholin-4-ylethyl)benzamide
CID 57383478
6-amino-5-[(2,6-dichlorophenyl)methoxy]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 58885848

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide (CID 156555723) is 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(C(=O)NCCN2CCOCC2)cc1C#Cc1cnc(N)c2ccccc12.
What is the InChIKey of 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is IEOJANIIGGFDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-6-7-20(25(30)27-10-11-29-12-14-31-15-13-29)16-19(18)8-9-21-17-28-24(26)23-5-3-2-4-22(21)23/h2-7,16-17H,10-15H2,1H3,(H2,26,28)(H,27,30).
What are the key properties of 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 414.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 156555723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).