6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one

C22H25N3O — CID 59226273

IUPAC6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCC(NCc4ccccc4)CC3)ccc12
InChIInChI=1S/C22H25N3O/c26-22-21-11-10-20(14-17(21)12-13-23-22)25-19-8-6-18(7-9-19)24-15-16-4-2-1-3-5-16/h1-5,10-14,18-19,24-25H,6-9,15H2,(H,23,26)
InChIKeyJBJJHIMHUDBAJK-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.04
Rot. Bonds5

About 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one

6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one (PubChem CID 59226273) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one
PubChem CID59226273
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCC(NCc4ccccc4)CC3)ccc12
InChIInChI=1S/C22H25N3O/c26-22-21-11-10-20(14-17(21)12-13-23-22)25-19-8-6-18(7-9-19)24-15-16-4-2-1-3-5-16/h1-5,10-14,18-19,24-25H,6-9,15H2,(H,23,26)
InChIKeyJBJJHIMHUDBAJK-UHFFFAOYSA-N
XLogP4.04
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one (CID 59226273) is 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCC(NCc4ccccc4)CC3)ccc12.
What is the InChIKey of 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one?
The InChIKey is JBJJHIMHUDBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c26-22-21-11-10-20(14-17(21)12-13-23-22)25-19-8-6-18(7-9-19)24-15-16-4-2-1-3-5-16/h1-5,10-14,18-19,24-25H,6-9,15H2,(H,23,26).
What are the key properties of 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one?
6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one has a molecular weight of 347.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 59226273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).