2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

C27H35N5O2 — CID 140568115

IUPAC2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
SMILESCN1CCN(C2CCC(CN(C)c3ccc(N4Cc5ccccc5CC4=O)cn3)CC2)CC1=O
InChIInChI=1S/C27H35N5O2/c1-29-13-14-31(19-27(29)34)23-9-7-20(8-10-23)17-30(2)25-12-11-24(16-28-25)32-18-22-6-4-3-5-21(22)15-26(32)33/h3-6,11-12,16,20,23H,7-10,13-15,17-19H2,1-2H3
InChIKeyAYVMXEGHAHLAAL-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.94
Rot. Bonds5

About 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one

2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 140568115) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
PubChem CID140568115
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
SMILESCN1CCN(C2CCC(CN(C)c3ccc(N4Cc5ccccc5CC4=O)cn3)CC2)CC1=O
InChIInChI=1S/C27H35N5O2/c1-29-13-14-31(19-27(29)34)23-9-7-20(8-10-23)17-30(2)25-12-11-24(16-28-25)32-18-22-6-4-3-5-21(22)15-26(32)33/h3-6,11-12,16,20,23H,7-10,13-15,17-19H2,1-2H3
InChIKeyAYVMXEGHAHLAAL-UHFFFAOYSA-N
XLogP2.94
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 67390066
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 67390040
6-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyridine-3-carbaldehyde
CID 80632585
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 118609718
2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 123303826
1-methyl-4-(1-methylpiperidin-4-yl)piperazin-2-one
CID 21050526
1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 123391440
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 133288130
bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one
CID 158407615
4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one
CID 58437602
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide
CID 158725542
2-cyclopropyl-1,3-dihydroisoindole
CID 12953703

Frequently Asked Questions

What is the IUPAC name of 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one (CID 140568115) is 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is CN1CCN(C2CCC(CN(C)c3ccc(N4Cc5ccccc5CC4=O)cn3)CC2)CC1=O.
What is the InChIKey of 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is AYVMXEGHAHLAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-29-13-14-31(19-27(29)34)23-9-7-20(8-10-23)17-30(2)25-12-11-24(16-28-25)32-18-22-6-4-3-5-21(22)15-26(32)33/h3-6,11-12,16,20,23H,7-10,13-15,17-19H2,1-2H3.
What are the key properties of 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one?
2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 461.61 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 140568115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).