1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

C24H31N3O2 — CID 123391440

IUPAC1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCOC1c2ccccc2CC(=O)N1c1ccc(N(C)CC2CCN(C)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-25-14-12-18(13-15-25)17-26(2)20-8-10-21(11-9-20)27-23(28)16-19-6-4-5-7-22(19)24(27)29-3/h4-11,18,24H,12-17H2,1-3H3
InChIKeyKCRQNBXSDYXRMZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.70
Rot. Bonds5

About 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 123391440) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID123391440
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCOC1c2ccccc2CC(=O)N1c1ccc(N(C)CC2CCN(C)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-25-14-12-18(13-15-25)17-26(2)20-8-10-21(11-9-20)27-23(28)16-19-6-4-5-7-22(19)24(27)29-3/h4-11,18,24H,12-17H2,1-3H3
InChIKeyKCRQNBXSDYXRMZ-UHFFFAOYSA-N
XLogP3.70
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2-[4-[methyl-[[4-(propylamino)cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 123394664
1-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 123767797
4-(1-aminoethyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 63236717
N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 63236805
3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76988500
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236757
4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 58438048
tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate
CID 167523933
2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 140568115
(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438136
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
2-amino-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenesulfonamide
CID 79467123

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 123391440) is 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is COC1c2ccccc2CC(=O)N1c1ccc(N(C)CC2CCN(C)CC2)cc1.
What is the InChIKey of 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is KCRQNBXSDYXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-25-14-12-18(13-15-25)17-26(2)20-8-10-21(11-9-20)27-23(28)16-19-6-4-5-7-22(19)24(27)29-3/h4-11,18,24H,12-17H2,1-3H3.
What are the key properties of 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 393.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 123391440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).