6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one

C23H31N3O4 — CID 19897684

IUPAC6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCN(C)CCCc1ccc[n+]([O-])c1)CC2
InChIInChI=1S/C23H31N3O4/c1-24(10-4-7-18-8-5-13-26(28)17-18)11-6-12-25-14-9-19-15-21(29-2)22(30-3)16-20(19)23(25)27/h5,8,13,15-17H,4,6-7,9-12,14H2,1-3H3
InChIKeyFJEKFASACKSEPI-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.29
Rot. Bonds10

About 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one

6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 19897684) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
PubChem CID19897684
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCN(C)CCCc1ccc[n+]([O-])c1)CC2
InChIInChI=1S/C23H31N3O4/c1-24(10-4-7-18-8-5-13-26(28)17-18)11-6-12-25-14-9-19-15-21(29-2)22(30-3)16-20(19)23(25)27/h5,8,13,15-17H,4,6-7,9-12,14H2,1-3H3
InChIKeyFJEKFASACKSEPI-UHFFFAOYSA-N
XLogP2.29
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethyl-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897675
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
CID 57295679
2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 13327027
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
7,8-dimethoxy-3-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 13092514
7,8-dimethoxy-3-[3-[methyl-[2-(N-methylanilino)ethyl]amino]propyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 57162237
2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19897628
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione
CID 70386140
3-[3-[2-(2,6-dichlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;tetrahydrochloride
CID 90664276
3-[3-[4-(4-amino-3,5-dibromophenyl)butyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CID 13319962

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one (CID 19897684) is 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(=O)N(CCCN(C)CCCc1ccc[n+]([O-])c1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is FJEKFASACKSEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-24(10-4-7-18-8-5-13-26(28)17-18)11-6-12-25-14-9-19-15-21(29-2)22(30-3)16-20(19)23(25)27/h5,8,13,15-17H,4,6-7,9-12,14H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one?
6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 413.52 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19897684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).