6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one

C25H26ClN5O — CID 166093340

IUPAC6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4cc(Cl)c5c(c4)CCNC5=O)c3)cc2)CC1
InChIInChI=1S/C25H26ClN5O/c1-30-8-10-31(11-9-30)20-4-2-16(3-5-20)19-13-21(24(27)29-15-19)18-12-17-6-7-28-25(32)23(17)22(26)14-18/h2-5,12-15H,6-11H2,1H3,(H2,27,29)(H,28,32)
InChIKeyJMCYAZICZJMKSY-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.69
Rot. Bonds3

About 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093340) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093340
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(-c3cnc(N)c(-c4cc(Cl)c5c(c4)CCNC5=O)c3)cc2)CC1
InChIInChI=1S/C25H26ClN5O/c1-30-8-10-31(11-9-30)20-4-2-16(3-5-20)19-13-21(24(27)29-15-19)18-12-17-6-7-28-25(32)23(17)22(26)14-18/h2-5,12-15H,6-11H2,1H3,(H2,27,29)(H,28,32)
InChIKeyJMCYAZICZJMKSY-UHFFFAOYSA-N
XLogP3.69
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-7-chloro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093133
5-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]isoindole-1,3-dione
CID 166093249
6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811
6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyridazin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093032
6-[2-amino-5-[4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093396
6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093188
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632
N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 166093247
6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid
CID 175814430
5-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
CID 166093228
tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 166093189
6-[2-amino-5-(4-ethylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70655199

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one (CID 166093340) is 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one is CN1CCN(c2ccc(-c3cnc(N)c(-c4cc(Cl)c5c(c4)CCNC5=O)c3)cc2)CC1.
What is the InChIKey of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is JMCYAZICZJMKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-30-8-10-31(11-9-30)20-4-2-16(3-5-20)19-13-21(24(27)29-15-19)18-12-17-6-7-28-25(32)23(17)22(26)14-18/h2-5,12-15H,6-11H2,1H3,(H2,27,29)(H,28,32).
What are the key properties of 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 447.97 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]-8-chloro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).