N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide

C22H29N5O2 — CID 68546760

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide
SMILESCN(CCNC(=O)Cn1ncc2c1c1ccccc1c(=O)n2C)C1CCCCC1
InChIInChI=1S/C22H29N5O2/c1-25(16-8-4-3-5-9-16)13-12-23-20(28)15-27-21-17-10-6-7-11-18(17)22(29)26(2)19(21)14-24-27/h6-7,10-11,14,16H,3-5,8-9,12-13,15H2,1-2H3,(H,23,28)
InChIKeyJNDJRCHSBJYCQI-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.27
Rot. Bonds6

About N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide

N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide (PubChem CID 68546760) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide
PubChem CID68546760
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide
SMILESCN(CCNC(=O)Cn1ncc2c1c1ccccc1c(=O)n2C)C1CCCCC1
InChIInChI=1S/C22H29N5O2/c1-25(16-8-4-3-5-9-16)13-12-23-20(28)15-27-21-17-10-6-7-11-18(17)22(29)26(2)19(21)14-24-27/h6-7,10-11,14,16H,3-5,8-9,12-13,15H2,1-2H3,(H,23,28)
InChIKeyJNDJRCHSBJYCQI-UHFFFAOYSA-N
XLogP2.27
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide (CID 68546760) is N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide.
What is the SMILES notation for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide is CN(CCNC(=O)Cn1ncc2c1c1ccccc1c(=O)n2C)C1CCCCC1.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide?
The InChIKey is JNDJRCHSBJYCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-25(16-8-4-3-5-9-16)13-12-23-20(28)15-27-21-17-10-6-7-11-18(17)22(29)26(2)19(21)14-24-27/h6-7,10-11,14,16H,3-5,8-9,12-13,15H2,1-2H3,(H,23,28).
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-2-(4-methyl-5-oxopyrazolo[4,5-c]isoquinolin-1-yl)acetamide is sourced from PubChem (CID 68546760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).