1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one

C22H27ClN4O — CID 21389735

IUPAC1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCN1CCN(CCC2C(=O)NC(c3cc(N)ccc3Cl)c3ccccc32)CC1
InChIInChI=1S/C22H27ClN4O/c1-26-10-12-27(13-11-26)9-8-18-16-4-2-3-5-17(16)21(25-22(18)28)19-14-15(24)6-7-20(19)23/h2-7,14,18,21H,8-13,24H2,1H3,(H,25,28)
InChIKeyJELRPZHRZJUCOI-UHFFFAOYSA-N
MW398.94 g/mol
LogP2.86
Rot. Bonds4

About 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one

1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 21389735) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID21389735
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESCN1CCN(CCC2C(=O)NC(c3cc(N)ccc3Cl)c3ccccc32)CC1
InChIInChI=1S/C22H27ClN4O/c1-26-10-12-27(13-11-26)9-8-18-16-4-2-3-5-17(16)21(25-22(18)28)19-14-15(24)6-7-20(19)23/h2-7,14,18,21H,8-13,24H2,1H3,(H,25,28)
InChIKeyJELRPZHRZJUCOI-UHFFFAOYSA-N
XLogP2.86
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 21389735) is 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one is CN1CCN(CCC2C(=O)NC(c3cc(N)ccc3Cl)c3ccccc32)CC1.
What is the InChIKey of 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is JELRPZHRZJUCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c1-26-10-12-27(13-11-26)9-8-18-16-4-2-3-5-17(16)21(25-22(18)28)19-14-15(24)6-7-20(19)23/h2-7,14,18,21H,8-13,24H2,1H3,(H,25,28).
What are the key properties of 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one?
1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 398.94 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 21389735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).